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

• ChemBase编号: 744764
• 分子式: C19H25F3N2O3
• 平均质量: 386.4086096
• 单一同位素质量: 386.18172733
• SMILES: N1(C(=O)CCC(C(=O)NCC(CO)(C)C)C1)Cc1cc(C(F)(F)F)ccc1
• Canonical SMILES: OCC(CNC(=O)C1CCC(=O)N(C1)Cc1cccc(c1)C(F)(F)F)(C)C
• InChI: InChI=1S/C19H25F3N2O3/c1-18(2,12-25)11-23-17(27)14-6-7-16(26)24(10-14)9-13-4-3-5-15(8-13)19(20,21)22/h3-5,8,14,25H,6-7,9-12H2,1-2H3,(H,23,27)
• InChIKey: JGRYXYVONPGCKS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.129521
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8278749
• LogD (pH = 7.4): 1.8278753
• Log P: 1.8278754
• 摩尔折射率: 95.0637 cm^3
• 极化性: 35.866245 Å^3
• 极化表面积: 69.64 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: 3
• 质子供体: 2
• Log P: 2.13
• LOG S: -3.53
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 6