N-{[2-(1H-1,3-benzodiazol-1-yl)pyridin-3-yl]methyl}-1-ethyl-3-methylpiperidine-3-carboxamide

• ChemBase编号: 618728
• 分子式: C22H27N5O
• 平均质量: 377.48268
• 单一同位素质量: 377.22156051
• SMILES: n1(c2c(CNC(=O)C3(CN(CCC3)CC)C)cccn2)cnc2c1cccc2
• Canonical SMILES: CCN1CCCC(C1)(C)C(=O)NCc1cccnc1n1cnc2c1cccc2
• InChI: InChI=1S/C22H27N5O/c1-3-26-13-7-11-22(2,15-26)21(28)24-14-17-8-6-12-23-20(17)27-16-25-18-9-4-5-10-19(18)27/h4-6,8-10,12,16H,3,7,11,13-15H2,1-2H3,(H,24,28)
• InChIKey: GHAQKDWUVXPWEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(1H-1,3-benzodiazol-1-yl)pyridin-3-yl]methyl}-1-ethyl-3-methylpiperidine-3-carboxamide
• IUPAC传统名: N-{[2-(1,3-benzodiazol-1-yl)pyridin-3-yl]methyl}-1-ethyl-3-methylpiperidine-3-carboxamide
• 别名: N-{[2-(1H-benzimidazol-1-yl)pyridin-3-yl]methyl}-1-ethyl-3-methylpiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.555917
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5514824
• LogD (pH = 7.4): 0.7110314
• Log P: 3.0178943
• 摩尔折射率: 120.8578 cm^3
• 极化性: 43.79027 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.38
• LOG S: -3.98
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5