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

• ChemBase编号: 435415
• 分子式: C19H32N4O
• 平均质量: 332.48358
• 单一同位素质量: 332.25761166
• SMILES: n1(c(ncc1)CC)CCNC(=O)C1CCN(CC1)C1CCCCC1
• Canonical SMILES: CCc1nccn1CCNC(=O)C1CCN(CC1)C1CCCCC1
• InChI: InChI=1S/C19H32N4O/c1-2-18-20-10-14-23(18)15-11-21-19(24)16-8-12-22(13-9-16)17-6-4-3-5-7-17/h10,14,16-17H,2-9,11-13,15H2,1H3,(H,21,24)
• InChIKey: QPQPAGNMGAAQKC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.929583
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.2517028
• LogD (pH = 7.4): -0.62730336
• Log P: 2.2098117
• 摩尔折射率: 97.1112 cm^3
• 极化性: 37.805637 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: 2.1
• LOG S: -3.42
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6