N-[(2-methyl-1H-1,3-benzodiazol-6-yl)methyl]-1-(piperidin-1-yl)cyclohexane-1-carboxamide

• ChemBase编号: 772412
• 分子式: C21H30N4O
• 平均质量: 354.4891
• 单一同位素质量: 354.2419616
• SMILES: n1c([nH]c2c1ccc(c2)CNC(=O)C1(N2CCCCC2)CCCCC1)C
• Canonical SMILES: O=C(C1(CCCCC1)N1CCCCC1)NCc1ccc2c(c1)[nH]c(n2)C
• InChI: InChI=1S/C21H30N4O/c1-16-23-18-9-8-17(14-19(18)24-16)15-22-20(26)21(10-4-2-5-11-21)25-12-6-3-7-13-25/h8-9,14H,2-7,10-13,15H2,1H3,(H,22,26)(H,23,24)
• InChIKey: GAYFUNZKZXINSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-methyl-1H-1,3-benzodiazol-6-yl)methyl]-1-(piperidin-1-yl)cyclohexane-1-carboxamide
• IUPAC传统名: N-[(2-methyl-3H-1,3-benzodiazol-5-yl)methyl]-1-(piperidin-1-yl)cyclohexane-1-carboxamide
• 别名: N-[(2-methyl-1H-benzimidazol-6-yl)methyl]-1-piperidin-1-ylcyclohexanecarboxamide

理论计算性质

JChem

• Acid pKa: 12.610222
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.8199694
• LogD (pH = 7.4): 1.5188878
• Log P: 3.096466
• 摩尔折射率: 103.9514 cm^3
• 极化性: 41.640957 Å^3
• 极化表面积: 61.02 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: 2
• Log P: 2.94
• LOG S: -4.3
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 4