N-cyclohexyl-2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidine-1-carboxamide

• ChemBase编号: 702857
• 分子式: C18H30N4O
• 平均质量: 318.457
• 单一同位素质量: 318.2419616
• SMILES: C(=O)(N1C(CCn2c(ncc2)C)CCCC1)NC1CCCCC1
• Canonical SMILES: O=C(N1CCCCC1CCn1ccnc1C)NC1CCCCC1
• InChI: InChI=1S/C18H30N4O/c1-15-19-11-14-21(15)13-10-17-9-5-6-12-22(17)18(23)20-16-7-3-2-4-8-16/h11,14,16-17H,2-10,12-13H2,1H3,(H,20,23)
• InChIKey: RWSMNVGMBHXYPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidine-1-carboxamide
• IUPAC传统名: N-cyclohexyl-2-[2-(2-methylimidazol-1-yl)ethyl]piperidine-1-carboxamide
• 别名: N-cyclohexyl-2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.41807
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.0936774
• LogD (pH = 7.4): 1.8616052
• Log P: 2.1065495
• 摩尔折射率: 91.9057 cm^3
• 极化性: 35.57431 Å^3
• 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

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.76
• LOG S: -3.88
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4