1-(3-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-2-yl}benzoyl)piperidine

• ChemBase编号: 682296
• 分子式: C18H22N4O
• 平均质量: 310.39348
• 单一同位素质量: 310.17936134
• SMILES: n1c([nH]c2c1CNCC2)c1cc(C(=O)N2CCCCC2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)c1[nH]c2c(n1)CNCC2)N1CCCCC1
• InChI: InChI=1S/C18H22N4O/c23-18(22-9-2-1-3-10-22)14-6-4-5-13(11-14)17-20-15-7-8-19-12-16(15)21-17/h4-6,11,19H,1-3,7-10,12H2,(H,20,21)
• InChIKey: PZRSMTQVTHZOAL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.212219
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.1635573
• LogD (pH = 7.4): 0.5620207
• Log P: 1.3989135
• 摩尔折射率: 101.1515 cm^3
• 极化性: 34.958637 Å^3
• 极化表面积: 61.02 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: 0.56
• LOG S: -1.94
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 2