1-cyclobutanecarbonyl-N-[1-(4-cyclopentyl-4H-1,2,4-triazol-3-yl)ethyl]piperidine-4-carboxamide

• ChemBase编号: 476509
• 分子式: C20H31N5O2
• 平均质量: 373.49244
• 单一同位素质量: 373.24777526
• SMILES: c1(n(cnn1)C1CCCC1)C(NC(=O)C1CCN(C(=O)C2CCC2)CC1)C
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)C1CCC1)NC(c1nncn1C1CCCC1)C
• InChI: InChI=1S/C20H31N5O2/c1-14(18-23-21-13-25(18)17-7-2-3-8-17)22-19(26)15-9-11-24(12-10-15)20(27)16-5-4-6-16/h13-17H,2-12H2,1H3,(H,22,26)
• InChIKey: QKOGSUMPVXPRCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclobutanecarbonyl-N-[1-(4-cyclopentyl-4H-1,2,4-triazol-3-yl)ethyl]piperidine-4-carboxamide
• IUPAC传统名: 1-cyclobutanecarbonyl-N-[1-(4-cyclopentyl-1,2,4-triazol-3-yl)ethyl]piperidine-4-carboxamide
• 别名: 1-(cyclobutylcarbonyl)-N-[1-(4-cyclopentyl-4H-1,2,4-triazol-3-yl)ethyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.1221485
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.99702704
• LogD (pH = 7.4): 0.9971308
• Log P: 0.99713284
• 摩尔折射率: 104.2747 cm^3
• 极化性: 39.586906 Å^3
• 极化表面积: 80.12 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: 4
• 质子供体: 1
• Log P: 1.04
• LOG S: -2.81
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 5