3-[1-(2-methoxyacetyl)piperidin-3-yl]-N-[4-(trifluoromethyl)phenyl]propanamide

• ChemBase编号: 327449
• 分子式: C18H23F3N2O3
• 平均质量: 372.3820296
• 单一同位素质量: 372.16607727
• SMILES: N1(C(=O)COC)CC(CCC(=O)Nc2ccc(C(F)(F)F)cc2)CCC1
• Canonical SMILES: COCC(=O)N1CCCC(C1)CCC(=O)Nc1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C18H23F3N2O3/c1-26-12-17(25)23-10-2-3-13(11-23)4-9-16(24)22-15-7-5-14(6-8-15)18(19,20)21/h5-8,13H,2-4,9-12H2,1H3,(H,22,24)
• InChIKey: VQYUIOMEWNIYND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(2-methoxyacetyl)piperidin-3-yl]-N-[4-(trifluoromethyl)phenyl]propanamide
• IUPAC传统名: 3-[1-(2-methoxyacetyl)piperidin-3-yl]-N-[4-(trifluoromethyl)phenyl]propanamide
• 别名: 3-[1-(methoxyacetyl)-3-piperidinyl]-N-[4-(trifluoromethyl)phenyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.151673
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.339327
• LogD (pH = 7.4): 2.339327
• Log P: 2.339327
• 摩尔折射率: 92.4447 cm^3
• 极化性: 34.10914 Å^3
• 极化表面积: 58.64 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: 1
• Log P: 2.62
• LOG S: -4.28
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5