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5-benzyl-5-{1-[(3-methoxyphenyl)methyl]piperidin-4-yl}-3-[2-(pyridin-2-yl)ethyl]imidazolidine-2,4-dione
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ChemBase ID:
410307
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Molecular Formular:
C30H34N4O3
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Molecular Mass:
498.61596
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Monoisotopic Mass:
498.26309097
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SMILES and InChIs
SMILES:
N1(C(=O)NC(C1=O)(C1CCN(Cc2cc(OC)ccc2)CC1)Cc1ccccc1)CCc1ncccc1
Canonical SMILES:
COc1cccc(c1)CN1CCC(CC1)C1(Cc2ccccc2)NC(=O)N(C1=O)CCc1ccccn1
InChI:
InChI=1S/C30H34N4O3/c1-37-27-12-7-10-24(20-27)22-33-17-13-25(14-18-33)30(21-23-8-3-2-4-9-23)28(35)34(29(36)32-30)19-15-26-11-5-6-16-31-26/h2-12,16,20,25H,13-15,17-19,21-22H2,1H3,(H,32,36)
InChIKey:
JQDPTEFEAJRWEC-UHFFFAOYSA-N
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Cite this record
CBID:410307 http://www.chembase.cn/molecule-410307.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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5-benzyl-5-{1-[(3-methoxyphenyl)methyl]piperidin-4-yl}-3-[2-(pyridin-2-yl)ethyl]imidazolidine-2,4-dione
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IUPAC Traditional name
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5-benzyl-5-{1-[(3-methoxyphenyl)methyl]piperidin-4-yl}-3-[2-(pyridin-2-yl)ethyl]imidazolidine-2,4-dione
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Synonyms
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5-benzyl-5-[1-(3-methoxybenzyl)-4-piperidinyl]-3-[2-(2-pyridinyl)ethyl]-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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11.291617
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H Acceptors
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5
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H Donor
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1
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LogD (pH = 5.5)
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1.0805703
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LogD (pH = 7.4)
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2.8834884
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Log P
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3.953998
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Molar Refractivity
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142.9982 cm3
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Polarizability
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55.718815 Å3
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Polar Surface Area
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74.77 Å2
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Rotatable Bonds
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9
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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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1
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Log P
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3.61
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LOG S
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-5.32
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Polar Surface Area
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74.77 Å2
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Rotatable Bonds
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8
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent