1-(cyclohexylmethyl)-N-[2-(5-methoxy-1H-1,3-benzodiazol-2-yl)ethyl]-N-methyl-6-oxopiperidine-3-carboxamide

• ChemBase编号: 459356
• 分子式: C24H34N4O3
• 平均质量: 426.55176
• 单一同位素质量: 426.26309097
• SMILES: N1(C(=O)CCC(C(=O)N(CCc2nc3c([nH]2)ccc(c3)OC)C)C1)CC1CCCCC1
• Canonical SMILES: COc1ccc2c(c1)nc([nH]2)CCN(C(=O)C1CCC(=O)N(C1)CC1CCCCC1)C
• InChI: InChI=1S/C24H34N4O3/c1-27(13-12-22-25-20-10-9-19(31-2)14-21(20)26-22)24(30)18-8-11-23(29)28(16-18)15-17-6-4-3-5-7-17/h9-10,14,17-18H,3-8,11-13,15-16H2,1-2H3,(H,25,26)
• InChIKey: CAHLNYFWJFDIPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohexylmethyl)-N-[2-(5-methoxy-1H-1,3-benzodiazol-2-yl)ethyl]-N-methyl-6-oxopiperidine-3-carboxamide
• IUPAC传统名: 1-(cyclohexylmethyl)-N-[2-(5-methoxy-1H-1,3-benzodiazol-2-yl)ethyl]-N-methyl-6-oxopiperidine-3-carboxamide
• 别名: 1-(cyclohexylmethyl)-N-[2-(5-methoxy-1H-benzimidazol-2-yl)ethyl]-N-methyl-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.138749
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9284139
• LogD (pH = 7.4): 2.3743863
• Log P: 2.3852193
• 摩尔折射率: 119.2148 cm^3
• 极化性: 47.581367 Å^3
• 极化表面积: 78.53 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: 4
• 质子供体: 1
• Log P: 3.42
• LOG S: -4.22
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 6