N-cyclopentyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)-1H-imidazole-2-carboxamide

• ChemBase编号: 451321
• 分子式: C24H34N4O
• 平均质量: 394.55296
• 单一同位素质量: 394.27326173
• SMILES: C(=O)(N(CC1CCN(CCc2c(C)cccc2)CC1)C1CCCC1)c1ncc[nH]1
• Canonical SMILES: Cc1ccccc1CCN1CCC(CC1)CN(C(=O)c1ncc[nH]1)C1CCCC1
• InChI: InChI=1S/C24H34N4O/c1-19-6-2-3-7-21(19)12-17-27-15-10-20(11-16-27)18-28(22-8-4-5-9-22)24(29)23-25-13-14-26-23/h2-3,6-7,13-14,20,22H,4-5,8-12,15-18H2,1H3,(H,25,26)
• InChIKey: QJQDWJMCQOJCLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)-1H-imidazole-2-carboxamide
• IUPAC传统名: N-cyclopentyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)-1H-imidazole-2-carboxamide
• 别名: N-cyclopentyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)-1H-imidazole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 9.930464
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.57701373
• LogD (pH = 7.4): 2.0165923
• Log P: 3.4452796
• 摩尔折射率: 118.4529 cm^3
• 极化性: 45.283035 Å^3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.1
• LOG S: -5.58
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 7