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5-[(3-fluorophenyl)methyl]-5-{1-[(2E)-3-(4-fluorophenyl)prop-2-enoyl]piperidin-4-yl}-3-(2-methoxyethyl)imidazolidine-2,4-dione
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ChemBase ID:
321864
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Molecular Formular:
C27H29F2N3O4
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Molecular Mass:
497.5336664
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Monoisotopic Mass:
497.21261286
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SMILES and InChIs
SMILES:
N1(C(=O)NC(C1=O)(Cc1cc(F)ccc1)C1CCN(C(=O)/C=C/c2ccc(F)cc2)CC1)CCOC
Canonical SMILES:
COCCN1C(=O)NC(C1=O)(Cc1cccc(c1)F)C1CCN(CC1)C(=O)/C=C/c1ccc(cc1)F
InChI:
InChI=1S/C27H29F2N3O4/c1-36-16-15-32-25(34)27(30-26(32)35,18-20-3-2-4-23(29)17-20)21-11-13-31(14-12-21)24(33)10-7-19-5-8-22(28)9-6-19/h2-10,17,21H,11-16,18H2,1H3,(H,30,35)/b10-7+
InChIKey:
MIDNKJLCXKHBFX-JXMROGBWSA-N
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Cite this record
CBID:321864 http://www.chembase.cn/molecule-321864.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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5-[(3-fluorophenyl)methyl]-5-{1-[(2E)-3-(4-fluorophenyl)prop-2-enoyl]piperidin-4-yl}-3-(2-methoxyethyl)imidazolidine-2,4-dione
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IUPAC Traditional name
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5-[(3-fluorophenyl)methyl]-5-{1-[(2E)-3-(4-fluorophenyl)prop-2-enoyl]piperidin-4-yl}-3-(2-methoxyethyl)imidazolidine-2,4-dione
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Synonyms
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5-(3-fluorobenzyl)-5-{1-[(2E)-3-(4-fluorophenyl)-2-propenoyl]-4-piperidinyl}-3-(2-methoxyethyl)-2,4-imidazolidinedione
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
Acid pKa
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10.755462
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H Acceptors
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4
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H Donor
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1
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LogD (pH = 5.5)
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3.3866625
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LogD (pH = 7.4)
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3.3864763
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Log P
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3.3866656
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Molar Refractivity
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131.4532 cm3
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Polarizability
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49.632626 Å3
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Polar Surface Area
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78.95 Å2
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Rotatable Bonds
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8
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Lipinski's Rule of Five
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true
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H Acceptors
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4
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H Donor
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1
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Log P
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2.37
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LOG S
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-6.59
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Polar Surface Area
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78.95 Å2
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Rotatable Bonds
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7
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent