1-cyclopentyl-6-oxo-N-{[2-(1H-1,2,4-triazol-1-yl)phenyl]methyl}piperidine-3-carboxamide

• ChemBase编号: 409432
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: N1(CC(C(=O)NCc2c(n3ncnc3)cccc2)CCC1=O)C1CCCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)C1CCCC1)NCc1ccccc1n1cncn1
• InChI: InChI=1S/C20H25N5O2/c26-19-10-9-16(12-24(19)17-6-2-3-7-17)20(27)22-11-15-5-1-4-8-18(15)25-14-21-13-23-25/h1,4-5,8,13-14,16-17H,2-3,6-7,9-12H2,(H,22,27)
• InChIKey: WFAXBOSGWYYYMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-6-oxo-N-{[2-(1H-1,2,4-triazol-1-yl)phenyl]methyl}piperidine-3-carboxamide
• IUPAC传统名: 1-cyclopentyl-6-oxo-N-{[2-(1,2,4-triazol-1-yl)phenyl]methyl}piperidine-3-carboxamide
• 别名: 1-cyclopentyl-6-oxo-N-[2-(1H-1,2,4-triazol-1-yl)benzyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.300231
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3623972
• LogD (pH = 7.4): 1.3624935
• Log P: 1.3624947
• 摩尔折射率: 103.122 cm^3
• 极化性: 39.581146 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: 5
• 质子供体: 1
• Log P: 1.9
• LOG S: -3.39
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 5