5-{3-[2-(1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-3-oxopropyl}-5-[(4-methoxyphenyl)methyl]pyrrolidin-2-one

• ChemBase ID: 331607
• Molecular Formular: C27H32N4O3
• Molecular Mass: 460.56798
• Monoisotopic Mass: 460.2474409
• SMILES: c1(nc2c([nH]1)cccc2)C1N(C(=O)CCC2(NC(=O)CC2)Cc2ccc(cc2)OC)CCCC1
• Canonical SMILES: COc1ccc(cc1)CC1(CCC(=O)N1)CCC(=O)N1CCCCC1c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C27H32N4O3/c1-34-20-11-9-19(10-12-20)18-27(15-13-24(32)30-27)16-14-25(33)31-17-5-4-8-23(31)26-28-21-6-2-3-7-22(21)29-26/h2-3,6-7,9-12,23H,4-5,8,13-18H2,1H3,(H,28,29)(H,30,32)
• InChIKey: SJKLFFBUIZVFNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{3-[2-(1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-3-oxopropyl}-5-[(4-methoxyphenyl)methyl]pyrrolidin-2-one
• IUPAC Traditional name: 5-{3-[2-(1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-3-oxopropyl}-5-[(4-methoxyphenyl)methyl]pyrrolidin-2-one
• Synonyms: 5-{3-[2-(1H-benzimidazol-2-yl)-1-piperidinyl]-3-oxopropyl}-5-(4-methoxybenzyl)-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.3899555
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.9425333
• LogD (pH = 7.4): 3.048094
• Log P: 3.0496764
• Molar Refractivity: 129.5405 cm^3
• Polarizability: 51.654346 Å^3
• Polar Surface Area: 87.32 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.74
• LOG S: -4.46
• Polar Surface Area: 87.32 Å^2
• Rotatable Bonds: 6