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

• ChemBase编号: 387604
• 分子式: C19H26N6O2
• 平均质量: 370.44874
• 单一同位素质量: 370.2117241
• SMILES: N1(C(=O)CCC(C(=O)NCc2c(n3ncnc3)cccc2)C1)CCN(C)C
• Canonical SMILES: CN(CCN1CC(CCC1=O)C(=O)NCc1ccccc1n1cncn1)C
• InChI: InChI=1S/C19H26N6O2/c1-23(2)9-10-24-12-16(7-8-18(24)26)19(27)21-11-15-5-3-4-6-17(15)25-14-20-13-22-25/h3-6,13-14,16H,7-12H2,1-2H3,(H,21,27)
• InChIKey: ZVKQOTMAPADCHJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.348935
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.8283355
• LogD (pH = 7.4): -1.0729256
• Log P: 0.026437363
• 摩尔折射率: 104.7279 cm^3
• 极化性: 39.995132 Å^3
• 极化表面积: 83.36 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.05
• LOG S: -1.02
• 极化表面积: 83.36 Å^2
• 可自由旋转的化学键: 6