N-(oxan-4-ylmethyl)-6-oxo-1-{[3-(trifluoromethyl)phenyl]methyl}piperidine-3-carboxamide

• ChemBase编号: 393581
• 分子式: C20H25F3N2O3
• 平均质量: 398.4193096
• 单一同位素质量: 398.18172733
• SMILES: N1(C(=O)CCC(C(=O)NCC2CCOCC2)C1)Cc1cc(C(F)(F)F)ccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)Cc1cccc(c1)C(F)(F)F)NCC1CCOCC1
• InChI: InChI=1S/C20H25F3N2O3/c21-20(22,23)17-3-1-2-15(10-17)12-25-13-16(4-5-18(25)26)19(27)24-11-14-6-8-28-9-7-14/h1-3,10,14,16H,4-9,11-13H2,(H,24,27)
• InChIKey: PYMAXMYHUJWNIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(oxan-4-ylmethyl)-6-oxo-1-{[3-(trifluoromethyl)phenyl]methyl}piperidine-3-carboxamide
• IUPAC传统名: N-(oxan-4-ylmethyl)-6-oxo-1-{[3-(trifluoromethyl)phenyl]methyl}piperidine-3-carboxamide
• 别名: 6-oxo-N-(tetrahydro-2H-pyran-4-ylmethyl)-1-[3-(trifluoromethyl)benzyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.176462
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9081291
• LogD (pH = 7.4): 1.9081292
• Log P: 1.9081293
• 摩尔折射率: 98.4402 cm^3
• 极化性: 37.048866 Å^3
• 极化表面积: 58.64 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: 3
• 质子供体: 1
• Log P: 1.64
• LOG S: -3.87
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5