1-cyclohexyl-N-[1-(1-methyl-1H-imidazol-2-yl)butyl]piperidine-4-carboxamide

• ChemBase编号: 528661
• 分子式: C20H34N4O
• 平均质量: 346.51016
• 单一同位素质量: 346.27326173
• SMILES: c1(n(ccn1)C)C(NC(=O)C1CCN(CC1)C1CCCCC1)CCC
• Canonical SMILES: CCCC(c1nccn1C)NC(=O)C1CCN(CC1)C1CCCCC1
• InChI: InChI=1S/C20H34N4O/c1-3-7-18(19-21-12-15-23(19)2)22-20(25)16-10-13-24(14-11-16)17-8-5-4-6-9-17/h12,15-18H,3-11,13-14H2,1-2H3,(H,22,25)
• InChIKey: HSNUCDCLDORAEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-N-[1-(1-methyl-1H-imidazol-2-yl)butyl]piperidine-4-carboxamide
• IUPAC传统名: 1-cyclohexyl-N-[1-(1-methylimidazol-2-yl)butyl]piperidine-4-carboxamide
• 别名: 1-cyclohexyl-N-[1-(1-methyl-1H-imidazol-2-yl)butyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.473804
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.060563
• LogD (pH = 7.4): 0.2607271
• Log P: 2.917985
• 摩尔折射率: 101.5131 cm^3
• 极化性: 39.643444 Å^3
• 极化表面积: 50.16 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: 2.81
• LOG S: -4.13
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6