N-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]-1-(pyrrolidin-1-yl)cyclopentane-1-carboxamide

• ChemBase编号: 413087
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: c1(nc2c(n1C)cccc2)CNC(=O)C1(N2CCCC2)CCCC1
• Canonical SMILES: Cn1c(CNC(=O)C2(CCCC2)N2CCCC2)nc2c1cccc2
• InChI: InChI=1S/C19H26N4O/c1-22-16-9-3-2-8-15(16)21-17(22)14-20-18(24)19(10-4-5-11-19)23-12-6-7-13-23/h2-3,8-9H,4-7,10-14H2,1H3,(H,20,24)
• InChIKey: HOZQGOBEWBFOJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]-1-(pyrrolidin-1-yl)cyclopentane-1-carboxamide
• IUPAC传统名: N-[(1-methyl-1,3-benzodiazol-2-yl)methyl]-1-(pyrrolidin-1-yl)cyclopentane-1-carboxamide
• 别名: N-[(1-methyl-1H-benzimidazol-2-yl)methyl]-1-pyrrolidin-1-ylcyclopentanecarboxamide

理论计算性质

JChem

• 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
• Acid pKa: 13.391146
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.6876836
• LogD (pH = 7.4): 1.0801554
• Log P: 2.3811066
• 摩尔折射率: 94.5324 cm^3
• 极化性: 37.952213 Å^3

Provided by Chembridge

• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 1
• Log P: 2.69
• LOG S: -3.88