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

• ChemBase编号: 470232
• 分子式: C21H28N6O3
• 平均质量: 412.48542
• 单一同位素质量: 412.22228879
• SMILES: N1(C(=O)CCC(C(=O)NCc2c(n3ncnc3)cccc2)C1)CCN1CCOCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCN1CCOCC1)NCc1ccccc1n1cncn1
• InChI: InChI=1S/C21H28N6O3/c28-20-6-5-18(14-26(20)8-7-25-9-11-30-12-10-25)21(29)23-13-17-3-1-2-4-19(17)27-16-22-15-24-27/h1-4,15-16,18H,5-14H2,(H,23,29)
• InChIKey: LTMVFKQQIKVDJF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 43.655407 Å^3
• 极化表面积: 92.59 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 15.277698
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.0720154
• LogD (pH = 7.4): -0.22671217
• Log P: -0.1920631
• 摩尔折射率: 113.8024 cm^3

Provided by Chembridge

• 极化表面积: 92.59 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 7
• 质子供体: 1
• Log P: 0.55
• LOG S: -0.91