N-{[4-(piperidine-1-carbonyl)phenyl]methyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide

• ChemBase编号: 678142
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: c12C(C(=O)NCc3ccc(C(=O)N4CCCCC4)cc3)NCCc2[nH]cn1
• Canonical SMILES: O=C(c1ccc(cc1)CNC(=O)C1NCCc2c1nc[nH]2)N1CCCCC1
• InChI: InChI=1S/C20H25N5O2/c26-19(18-17-16(8-9-21-18)23-13-24-17)22-12-14-4-6-15(7-5-14)20(27)25-10-2-1-3-11-25/h4-7,13,18,21H,1-3,8-12H2,(H,22,26)(H,23,24)
• InChIKey: YWOVDDILLXZLFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(piperidine-1-carbonyl)phenyl]methyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide
• IUPAC传统名: N-{[4-(piperidine-1-carbonyl)phenyl]methyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide
• 别名: N-[4-(1-piperidinylcarbonyl)benzyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.883811
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.7294392
• LogD (pH = 7.4): 0.40974402
• Log P: 0.5096678
• 摩尔折射率: 103.3615 cm^3
• 极化性: 39.184727 Å^3
• 极化表面积: 90.12 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -1.37
• LOG S: -2.02
• 极化表面积: 90.12 Å^2
• 可自由旋转的化学键: 4