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

• ChemBase编号: 508987
• 分子式: C16H19F3N2O3
• 平均质量: 344.3288696
• 单一同位素质量: 344.13477714
• SMILES: N1(C(=O)CCC(C1)C(=O)NCCO)Cc1cc(C(F)(F)F)ccc1
• Canonical SMILES: OCCNC(=O)C1CCC(=O)N(C1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C16H19F3N2O3/c17-16(18,19)13-3-1-2-11(8-13)9-21-10-12(4-5-14(21)23)15(24)20-6-7-22/h1-3,8,12,22H,4-7,9-10H2,(H,20,24)
• InChIKey: QBNWYMRNKRWFLJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.892328
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.7962403
• LogD (pH = 7.4): 0.7962403
• Log P: 0.79624045
• 摩尔折射率: 81.439 cm^3
• 极化性: 30.426985 Å^3
• 极化表面积: 69.64 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: 2
• Log P: 0.26
• LOG S: -3.24
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 6