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

• ChemBase编号: 735288
• 分子式: C19H26F3N3O2
• 平均质量: 385.4238496
• 单一同位素质量: 385.19771175
• SMILES: N1(C(=O)CCC(C(=O)N(Cc2c(C(F)(F)F)cccc2)C)C1)CCN(C)C
• Canonical SMILES: CN(CCN1CC(CCC1=O)C(=O)N(Cc1ccccc1C(F)(F)F)C)C
• InChI: InChI=1S/C19H26F3N3O2/c1-23(2)10-11-25-13-15(8-9-17(25)26)18(27)24(3)12-14-6-4-5-7-16(14)19(20,21)22/h4-7,15H,8-13H2,1-3H3
• InChIKey: AZTDMVAAWDQTHV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.1260128
• LogD (pH = 7.4): 0.6293013
• Log P: 1.7286631
• 摩尔折射率: 98.0625 cm^3
• 极化性: 36.708065 Å^3
• 极化表面积: 43.86 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: 0
• Log P: 1.37
• LOG S: -3.18
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 7