N-(2-ethyl-1H-1,3-benzodiazol-6-yl)-3-(pyridine-2-carbonyl)piperidine-1-carboxamide

• ChemBase编号: 737696
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: C(=O)(N1CC(C(=O)c2ncccc2)CCC1)Nc1cc2[nH]c(nc2cc1)CC
• Canonical SMILES: CCc1nc2c([nH]1)cc(cc2)NC(=O)N1CCCC(C1)C(=O)c1ccccn1
• InChI: InChI=1S/C21H23N5O2/c1-2-19-24-16-9-8-15(12-18(16)25-19)23-21(28)26-11-5-6-14(13-26)20(27)17-7-3-4-10-22-17/h3-4,7-10,12,14H,2,5-6,11,13H2,1H3,(H,23,28)(H,24,25)
• InChIKey: FBIPGPOLBUFQKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-ethyl-1H-1,3-benzodiazol-6-yl)-3-(pyridine-2-carbonyl)piperidine-1-carboxamide
• IUPAC传统名: N-(2-ethyl-3H-1,3-benzodiazol-5-yl)-3-(pyridine-2-carbonyl)piperidine-1-carboxamide
• 别名: N-(2-ethyl-1H-benzimidazol-6-yl)-3-(pyridin-2-ylcarbonyl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.244912
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.865827
• LogD (pH = 7.4): 2.5592203
• Log P: 2.5860567
• 摩尔折射率: 106.8853 cm^3
• 极化性: 41.493195 Å^3
• 极化表面积: 90.98 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: 2
• Log P: 1.93
• LOG S: -3.6
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 4