1-(1-methyl-1H-1,3-benzodiazole-5-carbonyl)-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide

• ChemBase编号: 449311
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: n1c2c(n(c1)C)ccc(C(=O)N1CCC(C(=O)NCc3ncccc3)CC1)c2
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)c1ccc2c(c1)ncn2C)NCc1ccccn1
• InChI: InChI=1S/C21H23N5O2/c1-25-14-24-18-12-16(5-6-19(18)25)21(28)26-10-7-15(8-11-26)20(27)23-13-17-4-2-3-9-22-17/h2-6,9,12,14-15H,7-8,10-11,13H2,1H3,(H,23,27)
• InChIKey: KGVYZBKFWIBUJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-methyl-1H-1,3-benzodiazole-5-carbonyl)-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide
• IUPAC传统名: 1-(1-methyl-1,3-benzodiazole-5-carbonyl)-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide
• 别名: 1-[(1-methyl-1H-benzimidazol-5-yl)carbonyl]-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.057175
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.77033657
• LogD (pH = 7.4): 0.8580661
• Log P: 0.85928917
• 摩尔折射率: 105.7713 cm^3
• 极化性: 41.30157 Å^3
• 极化表面积: 80.12 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: 1
• Log P: -0.82
• LOG S: -1.26
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 4