1-(2-methoxyacetyl)-N-{1-[2-(trifluoromethyl)phenyl]ethyl}piperidine-4-carboxamide

• ChemBase编号: 719958
• 分子式: C18H23F3N2O3
• 平均质量: 372.3820296
• 单一同位素质量: 372.16607727
• SMILES: C(c1c(C(NC(=O)C2CCN(C(=O)COC)CC2)C)cccc1)(F)(F)F
• Canonical SMILES: COCC(=O)N1CCC(CC1)C(=O)NC(c1ccccc1C(F)(F)F)C
• InChI: InChI=1S/C18H23F3N2O3/c1-12(14-5-3-4-6-15(14)18(19,20)21)22-17(25)13-7-9-23(10-8-13)16(24)11-26-2/h3-6,12-13H,7-11H2,1-2H3,(H,22,25)
• InChIKey: SMQQQSOOFOHGOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyacetyl)-N-{1-[2-(trifluoromethyl)phenyl]ethyl}piperidine-4-carboxamide
• IUPAC传统名: 1-(2-methoxyacetyl)-N-{1-[2-(trifluoromethyl)phenyl]ethyl}piperidine-4-carboxamide
• 别名: 1-(methoxyacetyl)-N-{1-[2-(trifluoromethyl)phenyl]ethyl}piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.881601
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7516829
• LogD (pH = 7.4): 1.7516829
• Log P: 1.751683
• 摩尔折射率: 90.8186 cm^3
• 极化性: 34.116745 Å^3
• 极化表面积: 58.64 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: 1.5
• LOG S: -3.2
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6