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

• ChemBase编号: 347515
• 分子式: C18H23F3N2O3
• 平均质量: 372.3820296
• 单一同位素质量: 372.16607727
• SMILES: N1(C(=O)CCC(C(=O)N(CCOC)C)C1)Cc1cc(C(F)(F)F)ccc1
• Canonical SMILES: COCCN(C(=O)C1CCC(=O)N(C1)Cc1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C18H23F3N2O3/c1-22(8-9-26-2)17(25)14-6-7-16(24)23(12-14)11-13-4-3-5-15(10-13)18(19,20)21/h3-5,10,14H,6-9,11-12H2,1-2H3
• InChIKey: UUNBFTNHXNLPJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-N-methyl-6-oxo-1-{[3-(trifluoromethyl)phenyl]methyl}piperidine-3-carboxamide
• IUPAC传统名: N-(2-methoxyethyl)-N-methyl-6-oxo-1-{[3-(trifluoromethyl)phenyl]methyl}piperidine-3-carboxamide
• 别名: N-(2-methoxyethyl)-N-methyl-6-oxo-1-[3-(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): 1.6630428
• LogD (pH = 7.4): 1.663043
• Log P: 1.663043
• 摩尔折射率: 91.0869 cm^3
• 极化性: 34.117107 Å^3
• 极化表面积: 49.85 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: 2.2
• LOG S: -2.07
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5