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

• ChemBase编号: 580893
• 分子式: C19H31N5O2
• 平均质量: 361.48174
• 单一同位素质量: 361.24777526
• SMILES: c1(n(cnn1)CCC)C(NC(=O)C1CCN(C(=O)C2CCCC2)CC1)C
• Canonical SMILES: CCCn1cnnc1C(NC(=O)C1CCN(CC1)C(=O)C1CCCC1)C
• InChI: InChI=1S/C19H31N5O2/c1-3-10-24-13-20-22-17(24)14(2)21-18(25)15-8-11-23(12-9-15)19(26)16-6-4-5-7-16/h13-16H,3-12H2,1-2H3,(H,21,25)
• InChIKey: UKHXKWFTIGNFPP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.167218
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9662175
• LogD (pH = 7.4): 0.9663279
• Log P: 0.96633
• 摩尔折射率: 101.7351 cm^3
• 极化性: 38.471626 Å^3
• 极化表面积: 80.12 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: 4
• 质子供体: 1
• Log P: 1.17
• LOG S: -2.83
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 6