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

• ChemBase编号: 686291
• 分子式: C17H28N4O
• 平均质量: 304.43042
• 单一同位素质量: 304.22631154
• SMILES: N1(CCC(C(=O)NCCc2nc[nH]c2)CC1)C1CCCCC1
• Canonical SMILES: O=C(C1CCN(CC1)C1CCCCC1)NCCc1nc[nH]c1
• InChI: InChI=1S/C17H28N4O/c22-17(19-9-6-15-12-18-13-20-15)14-7-10-21(11-8-14)16-4-2-1-3-5-16/h12-14,16H,1-11H2,(H,18,20)(H,19,22)
• InChIKey: RSBSGPCRSVOTGD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.101652
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.8538625
• LogD (pH = 7.4): -1.2904458
• Log P: 1.4037718
• 摩尔折射率: 87.8477 cm^3
• 极化性: 34.199623 Å^3
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.4
• LOG S: -2.62
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 5