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

• ChemBase编号: 694472
• 分子式: C17H26N4O2
• 平均质量: 318.41394
• 单一同位素质量: 318.20557609
• SMILES: C(=O)(N1CCC(C(=O)NCCn2c(ncc2)CC)CC1)C1CC1
• Canonical SMILES: CCc1nccn1CCNC(=O)C1CCN(CC1)C(=O)C1CC1
• InChI: InChI=1S/C17H26N4O2/c1-2-15-18-7-11-20(15)12-8-19-16(22)13-5-9-21(10-6-13)17(23)14-3-4-14/h7,11,13-14H,2-6,8-10,12H2,1H3,(H,19,22)
• InChIKey: KZSHJVNXWBWKLN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.649992
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.5757488
• LogD (pH = 7.4): 0.22230738
• Log P: 0.41723162
• 摩尔折射率: 87.7674 cm^3
• 极化性: 33.825333 Å^3
• 极化表面积: 67.23 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: -0.19
• LOG S: -2.67
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6