1-cyclopentyl-N-[(1,2-dimethyl-1H-1,3-benzodiazol-5-yl)methyl]piperidine-3-carboxamide

• ChemBase编号: 547206
• 分子式: C21H30N4O
• 平均质量: 354.4891
• 单一同位素质量: 354.2419616
• SMILES: n1c(n(c2c1cc(CNC(=O)C1CN(C3CCCC3)CCC1)cc2)C)C
• Canonical SMILES: O=C(C1CCCN(C1)C1CCCC1)NCc1ccc2c(c1)nc(n2C)C
• InChI: InChI=1S/C21H30N4O/c1-15-23-19-12-16(9-10-20(19)24(15)2)13-22-21(26)17-6-5-11-25(14-17)18-7-3-4-8-18/h9-10,12,17-18H,3-8,11,13-14H2,1-2H3,(H,22,26)
• InChIKey: IEPXTGLQCLIXNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-N-[(1,2-dimethyl-1H-1,3-benzodiazol-5-yl)methyl]piperidine-3-carboxamide
• IUPAC传统名: 1-cyclopentyl-N-[(1,2-dimethyl-1,3-benzodiazol-5-yl)methyl]piperidine-3-carboxamide
• 别名: 1-cyclopentyl-N-[(1,2-dimethyl-1H-benzimidazol-5-yl)methyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.777632
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.5736783
• LogD (pH = 7.4): -0.17442007
• Log P: 2.548095
• 摩尔折射率: 104.2086 cm^3
• 极化性: 41.558372 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: 2.65
• LOG S: -4.05
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4