1-methyl-N-{[1-(piperidin-1-yl)cyclohexyl]methyl}-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 465936
• 分子式: C21H30N4O
• 平均质量: 354.4891
• 单一同位素质量: 354.2419616
• SMILES: n1c2c(n(c1)C)ccc(C(=O)NCC1(N3CCCCC3)CCCCC1)c2
• Canonical SMILES: O=C(c1ccc2c(c1)ncn2C)NCC1(CCCCC1)N1CCCCC1
• InChI: InChI=1S/C21H30N4O/c1-24-16-23-18-14-17(8-9-19(18)24)20(26)22-15-21(10-4-2-5-11-21)25-12-6-3-7-13-25/h8-9,14,16H,2-7,10-13,15H2,1H3,(H,22,26)
• InChIKey: GMAXJAYFJDTKLR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.634026
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.2627503
• LogD (pH = 7.4): 1.1749986
• Log P: 3.1495464
• 摩尔折射率: 104.9052 cm^3
• 极化性: 41.424328 Å^3
• 极化表面积: 50.16 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: 3
• 质子供体: 1
• Log P: 3.0
• LOG S: -4.35
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4