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

• ChemBase编号: 525390
• 分子式: C17H21F3N2O3
• 平均质量: 358.3554496
• 单一同位素质量: 358.1504272
• SMILES: N1(C(=O)CCC(C(=O)N(CCO)C)C1)Cc1cc(C(F)(F)F)ccc1
• Canonical SMILES: OCCN(C(=O)C1CCC(=O)N(C1)Cc1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C17H21F3N2O3/c1-21(7-8-23)16(25)13-5-6-15(24)22(11-13)10-12-3-2-4-14(9-12)17(18,19)20/h2-4,9,13,23H,5-8,10-11H2,1H3
• InChIKey: NNDPZDHOBUWBJY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.574835
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0199163
• LogD (pH = 7.4): 1.0199165
• Log P: 1.0199165
• 摩尔折射率: 86.3357 cm^3
• 极化性: 32.237183 Å^3
• 极化表面积: 60.85 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: 0.82
• LOG S: -2.51
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 6