1-methyl-N-[2-(piperidin-1-yl)-2-(pyridin-3-yl)ethyl]-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 457395
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: n1c2c(n(c1)C)ccc(C(=O)NCC(N1CCCCC1)c1cnccc1)c2
• Canonical SMILES: O=C(c1ccc2c(c1)ncn2C)NCC(c1cccnc1)N1CCCCC1
• InChI: InChI=1S/C21H25N5O/c1-25-15-24-18-12-16(7-8-19(18)25)21(27)23-14-20(17-6-5-9-22-13-17)26-10-3-2-4-11-26/h5-9,12-13,15,20H,2-4,10-11,14H2,1H3,(H,23,27)
• InChIKey: QETABOAXZHBPHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-[2-(piperidin-1-yl)-2-(pyridin-3-yl)ethyl]-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: 1-methyl-N-[2-(piperidin-1-yl)-2-(pyridin-3-yl)ethyl]-1,3-benzodiazole-5-carboxamide
• 别名: 1-methyl-N-(2-piperidin-1-yl-2-pyridin-3-ylethyl)-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.633199
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.1372622
• LogD (pH = 7.4): 1.5914234
• Log P: 1.9930749
• 摩尔折射率: 106.1273 cm^3
• 极化性: 41.632816 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: 0.8
• LOG S: -1.23
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5