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

• ChemBase编号: 446136
• 分子式: C18H24F3N3O2
• 平均质量: 371.3972696
• 单一同位素质量: 371.18206168
• SMILES: N1(C(=O)CCC(C(=O)NCc2cc(C(F)(F)F)ccc2)C1)CCN(C)C
• Canonical SMILES: CN(CCN1CC(CCC1=O)C(=O)NCc1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C18H24F3N3O2/c1-23(2)8-9-24-12-14(6-7-16(24)25)17(26)22-11-13-4-3-5-15(10-13)18(19,20)21/h3-5,10,14H,6-9,11-12H2,1-2H3,(H,22,26)
• InChIKey: QXHCKDVJPMMUAG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 1
• Log P: 2.37
• LOG S: -2.41

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 14.057194
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.3496886
• LogD (pH = 7.4): 0.40562516
• Log P: 1.504987
• 摩尔折射率: 93.1658 cm^3
• 极化性: 34.887444 Å^3
• 极化表面积: 52.65 Å^2