3-(2-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}-2-oxoethyl)-4-[(4-methylphenyl)methyl]piperazin-2-one

• ChemBase ID: 470890
• Molecular Formular: C20H25N5O2
• Molecular Mass: 367.4448
• Monoisotopic Mass: 367.20082507
• SMILES: C(C(=O)N1Cc2c([nH]cn2)CC1)C1N(Cc2ccc(cc2)C)CCNC1=O
• Canonical SMILES: O=C1NCCN(C1CC(=O)N1CCc2c(C1)nc[nH]2)Cc1ccc(cc1)C
• InChI: InChI=1S/C20H25N5O2/c1-14-2-4-15(5-3-14)11-24-9-7-21-20(27)18(24)10-19(26)25-8-6-16-17(12-25)23-13-22-16/h2-5,13,18H,6-12H2,1H3,(H,21,27)(H,22,23)
• InChIKey: VGUAVLZANRAKSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}-2-oxoethyl)-4-[(4-methylphenyl)methyl]piperazin-2-one
• IUPAC Traditional name: 3-(2-{1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl}-2-oxoethyl)-4-[(4-methylphenyl)methyl]piperazin-2-one
• Synonyms: 4-(4-methylbenzyl)-3-[2-oxo-2-(1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl)ethyl]piperazin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.435188
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.4190704
• LogD (pH = 7.4): 0.07094088
• Log P: 0.13728079
• Molar Refractivity: 102.964 cm^3
• Polarizability: 39.402863 Å^3
• Polar Surface Area: 81.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.31
• LOG S: -2.92
• Polar Surface Area: 81.33 Å^2
• Rotatable Bonds: 4