3-{2-phenyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}piperidine-1-carboxamide

• ChemBase编号: 588891
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: n1c2c([nH]c1c1ccccc1)CCN(C(=O)C1CN(C(=O)N)CCC1)C2
• Canonical SMILES: O=C(N1CCc2c(C1)nc([nH]2)c1ccccc1)C1CCCN(C1)C(=O)N
• InChI: InChI=1S/C19H23N5O2/c20-19(26)24-9-4-7-14(11-24)18(25)23-10-8-15-16(12-23)22-17(21-15)13-5-2-1-3-6-13/h1-3,5-6,14H,4,7-12H2,(H2,20,26)(H,21,22)
• InChIKey: JFTYJLNCQHZUPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-phenyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}piperidine-1-carboxamide
• IUPAC传统名: 3-{2-phenyl-1H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}piperidine-1-carboxamide
• 别名: 3-[(2-phenyl-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl)carbonyl]piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.739998
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.1606619
• LogD (pH = 7.4): 0.3923547
• Log P: 0.3963793
• 摩尔折射率: 108.2238 cm^3
• 极化性: 37.91757 Å^3
• 极化表面积: 95.32 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.08
• LOG S: -3.15
• 极化表面积: 95.32 Å^2
• 可自由旋转的化学键: 2