N-[1-(cyclohexylcarbamoyl)piperidin-4-yl]-1-methyl-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 718394
• 分子式: C21H29N5O2
• 平均质量: 383.48726
• 单一同位素质量: 383.23212519
• SMILES: C(=O)(N1CCC(NC(=O)c2cc3ncn(c3cc2)C)CC1)NC1CCCCC1
• Canonical SMILES: O=C(N1CCC(CC1)NC(=O)c1ccc2c(c1)ncn2C)NC1CCCCC1
• InChI: InChI=1S/C21H29N5O2/c1-25-14-22-18-13-15(7-8-19(18)25)20(27)23-17-9-11-26(12-10-17)21(28)24-16-5-3-2-4-6-16/h7-8,13-14,16-17H,2-6,9-12H2,1H3,(H,23,27)(H,24,28)
• InChIKey: AYMJFKBAAYHDOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(cyclohexylcarbamoyl)piperidin-4-yl]-1-methyl-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: N-[1-(cyclohexylcarbamoyl)piperidin-4-yl]-1-methyl-1,3-benzodiazole-5-carboxamide
• 别名: N-{1-[(cyclohexylamino)carbonyl]piperidin-4-yl}-1-methyl-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.594015
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.4275055
• LogD (pH = 7.4): 1.4995733
• Log P: 1.500598
• 摩尔折射率: 108.1502 cm^3
• 极化性: 42.224346 Å^3
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.21
• LOG S: -3.88
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 3