N-{[4-(1H-1,3-benzodiazol-2-yl)cyclohexyl]methyl}-2-(1-methylpyrrolidin-2-yl)acetamide

• ChemBase编号: 429941
• 分子式: C21H30N4O
• 平均质量: 354.4891
• 单一同位素质量: 354.2419616
• SMILES: c1(nc2c([nH]1)cccc2)C1CCC(CNC(=O)CC2N(CCC2)C)CC1
• Canonical SMILES: O=C(CC1CCCN1C)NCC1CCC(CC1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C21H30N4O/c1-25-12-4-5-17(25)13-20(26)22-14-15-8-10-16(11-9-15)21-23-18-6-2-3-7-19(18)24-21/h2-3,6-7,15-17H,4-5,8-14H2,1H3,(H,22,26)(H,23,24)
• InChIKey: GXABUGMHVHDEAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(1H-1,3-benzodiazol-2-yl)cyclohexyl]methyl}-2-(1-methylpyrrolidin-2-yl)acetamide
• IUPAC传统名: N-{[4-(1H-1,3-benzodiazol-2-yl)cyclohexyl]methyl}-2-(1-methylpyrrolidin-2-yl)acetamide
• 别名: N-{[4-(1H-benzimidazol-2-yl)cyclohexyl]methyl}-2-(1-methylpyrrolidin-2-yl)acetamide

理论计算性质

JChem

• Acid pKa: 12.404666
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.2637819
• LogD (pH = 7.4): 0.53067154
• Log P: 2.7304058
• 摩尔折射率: 103.4526 cm^3
• 极化性: 41.644974 Å^3
• 极化表面积: 61.02 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: 3
• 质子供体: 2
• Log P: 2.23
• LOG S: -3.69
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 5