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

• ChemBase编号: 544125
• 分子式: C17H27N5O2
• 平均质量: 333.42858
• 单一同位素质量: 333.21647513
• SMILES: c1(n(cnn1)C)C(NC(=O)C1CCN(C(=O)C2CCCC2)CC1)C
• Canonical SMILES: CC(c1nncn1C)NC(=O)C1CCN(CC1)C(=O)C1CCCC1
• InChI: InChI=1S/C17H27N5O2/c1-12(15-20-18-11-21(15)2)19-16(23)13-7-9-22(10-8-13)17(24)14-5-3-4-6-14/h11-14H,3-10H2,1-2H3,(H,19,23)
• InChIKey: SFPBBBFNYKUSEU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.075653
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.086880535
• LogD (pH = 7.4): 0.08699734
• Log P: 0.08699965
• 摩尔折射率: 92.4625 cm^3
• 极化性: 34.802197 Å^3
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.11
• LOG S: -3.04
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 4