3-(3-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidin-1-yl)propanamide

• ChemBase编号: 450583
• 分子式: C17H23F3N2O
• 平均质量: 328.3725296
• 单一同位素质量: 328.17624803
• SMILES: C(c1c(CCC2CN(CCC(=O)N)CCC2)cccc1)(F)(F)F
• Canonical SMILES: NC(=O)CCN1CCCC(C1)CCc1ccccc1C(F)(F)F
• InChI: InChI=1S/C17H23F3N2O/c18-17(19,20)15-6-2-1-5-14(15)8-7-13-4-3-10-22(12-13)11-9-16(21)23/h1-2,5-6,13H,3-4,7-12H2,(H2,21,23)
• InChIKey: FPHBTTRKOWJLOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidin-1-yl)propanamide
• IUPAC传统名: 3-(3-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidin-1-yl)propanamide
• 别名: 3-(3-{2-[2-(trifluoromethyl)phenyl]ethyl}-1-piperidinyl)propanamide

理论计算性质

Provided by Chembridge

• Log P: 2.75
• LOG S: -3.94
• 极化表面积: 46.33 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 2
• 质子供体: 1

JChem

• 摩尔折射率: 84.4786 cm^3
• 极化性: 31.689434 Å^3
• 极化表面积: 46.33 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 16.48986
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.22226225
• LogD (pH = 7.4): 0.8505295
• Log P: 3.2143517