N-{[1-(piperidin-1-yl)cyclopentyl]methyl}-1H-1,3-benzodiazole-2-carboxamide

• ChemBase编号: 721398
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: c1(nc2c([nH]1)cccc2)C(=O)NCC1(N2CCCCC2)CCCC1
• Canonical SMILES: O=C(c1nc2c([nH]1)cccc2)NCC1(CCCC1)N1CCCCC1
• InChI: InChI=1S/C19H26N4O/c24-18(17-21-15-8-2-3-9-16(15)22-17)20-14-19(10-4-5-11-19)23-12-6-1-7-13-23/h2-3,8-9H,1,4-7,10-14H2,(H,20,24)(H,21,22)
• InChIKey: GESXMVYWDMPZDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(piperidin-1-yl)cyclopentyl]methyl}-1H-1,3-benzodiazole-2-carboxamide
• IUPAC传统名: N-{[1-(piperidin-1-yl)cyclopentyl]methyl}-1H-1,3-benzodiazole-2-carboxamide
• 别名: N-[(1-piperidin-1-ylcyclopentyl)methyl]-1H-benzimidazole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 8.528029
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.38380033
• LogD (pH = 7.4): 1.1465479
• Log P: 2.1283047
• 摩尔折射率: 94.8847 cm^3
• 极化性: 37.82868 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: 3.56
• LOG S: -4.62
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 4