N-(1,3-dihydroxypropan-2-yl)-6-oxo-1-{[3-(trifluoromethyl)phenyl]methyl}piperidine-3-carboxamide

• ChemBase编号: 736061
• 分子式: C17H21F3N2O4
• 平均质量: 374.3548496
• 单一同位素质量: 374.14534182
• SMILES: N1(C(=O)CCC(C(=O)NC(CO)CO)C1)Cc1cc(C(F)(F)F)ccc1
• Canonical SMILES: OCC(NC(=O)C1CCC(=O)N(C1)Cc1cccc(c1)C(F)(F)F)CO
• InChI: InChI=1S/C17H21F3N2O4/c18-17(19,20)13-3-1-2-11(6-13)7-22-8-12(4-5-15(22)25)16(26)21-14(9-23)10-24/h1-3,6,12,14,23-24H,4-5,7-10H2,(H,21,26)
• InChIKey: NPLPNTBUXSHCFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,3-dihydroxypropan-2-yl)-6-oxo-1-{[3-(trifluoromethyl)phenyl]methyl}piperidine-3-carboxamide
• IUPAC传统名: N-(1,3-dihydroxypropan-2-yl)-6-oxo-1-{[3-(trifluoromethyl)phenyl]methyl}piperidine-3-carboxamide
• 别名: N-[2-hydroxy-1-(hydroxymethyl)ethyl]-6-oxo-1-[3-(trifluoromethyl)benzyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.892628
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.1659052
• LogD (pH = 7.4): 0.16589312
• Log P: 0.1659055
• 摩尔折射率: 87.4015 cm^3
• 极化性: 32.939228 Å^3
• 极化表面积: 89.87 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: 4
• 质子供体: 3
• Log P: 0.13
• LOG S: -3.35
• 极化表面积: 89.87 Å^2
• 可自由旋转的化学键: 7