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

• ChemBase编号: 422537
• 分子式: C23H32N4O2
• 平均质量: 396.52578
• 单一同位素质量: 396.25252628
• SMILES: N1(C(=O)CCC(C(=O)N(CCc2nc3c([nH]2)cccc3)C)C1)CC1CCCCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CC1CCCCC1)N(CCc1nc2c([nH]1)cccc2)C
• InChI: InChI=1S/C23H32N4O2/c1-26(14-13-21-24-19-9-5-6-10-20(19)25-21)23(29)18-11-12-22(28)27(16-18)15-17-7-3-2-4-8-17/h5-6,9-10,17-18H,2-4,7-8,11-16H2,1H3,(H,24,25)
• InChIKey: XLBKUYIYDHVREU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.805588
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3162613
• LogD (pH = 7.4): 2.5390465
• Log P: 2.5428908
• 摩尔折射率: 112.7516 cm^3
• 极化性: 45.069614 Å^3
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.11
• LOG S: -4.36
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 6