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5-{1-[(3-ethoxy-2-hydroxyphenyl)methyl]piperidin-4-yl}-5-[(2-fluorophenyl)methyl]imidazolidine-2,4-dione
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ChemBase ID:
322904
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Molecular Formular:
C24H28FN3O4
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Molecular Mass:
441.4952232
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Monoisotopic Mass:
441.20638461
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SMILES and InChIs
SMILES:
C1(C(=O)NC(=O)N1)(Cc1c(F)cccc1)C1CCN(Cc2c(c(OCC)ccc2)O)CC1
Canonical SMILES:
CCOc1cccc(c1O)CN1CCC(CC1)C1(NC(=O)NC1=O)Cc1ccccc1F
InChI:
InChI=1S/C24H28FN3O4/c1-2-32-20-9-5-7-17(21(20)29)15-28-12-10-18(11-13-28)24(22(30)26-23(31)27-24)14-16-6-3-4-8-19(16)25/h3-9,18,29H,2,10-15H2,1H3,(H2,26,27,30,31)
InChIKey:
HXKLQLDBAZSGMM-UHFFFAOYSA-N
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Cite this record
CBID:322904 http://www.chembase.cn/molecule-322904.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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5-{1-[(3-ethoxy-2-hydroxyphenyl)methyl]piperidin-4-yl}-5-[(2-fluorophenyl)methyl]imidazolidine-2,4-dione
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IUPAC Traditional name
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5-{1-[(3-ethoxy-2-hydroxyphenyl)methyl]piperidin-4-yl}-5-[(2-fluorophenyl)methyl]imidazolidine-2,4-dione
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Synonyms
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5-[1-(3-ethoxy-2-hydroxybenzyl)-4-piperidinyl]-5-(2-fluorobenzyl)-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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8.483986
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H Acceptors
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5
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H Donor
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3
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LogD (pH = 5.5)
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-0.042064656
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LogD (pH = 7.4)
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1.5777818
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Log P
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2.410186
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Molar Refractivity
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118.4145 cm3
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Polarizability
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45.47782 Å3
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Polar Surface Area
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90.9 Å2
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Rotatable Bonds
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7
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Lipinski's Rule of Five
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true
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H Acceptors
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5
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H Donor
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3
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Log P
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2.41
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LOG S
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-3.95
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Polar Surface Area
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90.9 Å2
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Rotatable Bonds
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5
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent