1-[3-(morpholin-4-yl)propyl]-6-oxo-N-{[2-(trifluoromethoxy)phenyl]methyl}piperidine-3-carboxamide

• ChemBase编号: 631715
• 分子式: C21H28F3N3O4
• 平均质量: 443.4599296
• 单一同位素质量: 443.20319105
• SMILES: N1(C(=O)CCC(C(=O)NCc2c(OC(F)(F)F)cccc2)C1)CCCN1CCOCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCCN1CCOCC1)NCc1ccccc1OC(F)(F)F
• InChI: InChI=1S/C21H28F3N3O4/c22-21(23,24)31-18-5-2-1-4-16(18)14-25-20(29)17-6-7-19(28)27(15-17)9-3-8-26-10-12-30-13-11-26/h1-2,4-5,17H,3,6-15H2,(H,25,29)
• InChIKey: UUUYPGKUVRIOIP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.895714
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.48557797
• LogD (pH = 7.4): 1.7802697
• Log P: 1.8997093
• 摩尔折射率: 104.2023 cm^3
• 极化性: 41.152733 Å^3
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.28
• LOG S: -2.5
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 8