3-(2-oxopiperidin-1-yl)-N-{[2-(1H-1,2,4-triazol-1-yl)phenyl]methyl}propanamide

• ChemBase编号: 575369
• 分子式: C17H21N5O2
• 平均质量: 327.38094
• 单一同位素质量: 327.16952494
• SMILES: n1(ncnc1)c1c(CNC(=O)CCN2C(=O)CCCC2)cccc1
• Canonical SMILES: O=C(NCc1ccccc1n1cncn1)CCN1CCCCC1=O
• InChI: InChI=1S/C17H21N5O2/c23-16(8-10-21-9-4-3-7-17(21)24)19-11-14-5-1-2-6-15(14)22-13-18-12-20-22/h1-2,5-6,12-13H,3-4,7-11H2,(H,19,23)
• InChIKey: POEAGANUETZMEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-oxopiperidin-1-yl)-N-{[2-(1H-1,2,4-triazol-1-yl)phenyl]methyl}propanamide
• IUPAC传统名: 3-(2-oxopiperidin-1-yl)-N-{[2-(1,2,4-triazol-1-yl)phenyl]methyl}propanamide
• 别名: 3-(2-oxo-1-piperidinyl)-N-[2-(1H-1,2,4-triazol-1-yl)benzyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.290587
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.3440396
• LogD (pH = 7.4): 0.34413567
• Log P: 0.34413692
• 摩尔折射率: 91.4069 cm^3
• 极化性: 34.78909 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: 5
• 质子供体: 1
• Log P: 1.15
• LOG S: -2.16
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 6