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

• ChemBase编号: 444172
• 分子式: C20H29F3N2O
• 平均质量: 370.4522696
• 单一同位素质量: 370.22319822
• SMILES: C(c1cc(CCC2CN(CCC(=O)NC(C)C)CCC2)ccc1)(F)(F)F
• Canonical SMILES: CC(NC(=O)CCN1CCCC(C1)CCc1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C20H29F3N2O/c1-15(2)24-19(26)10-12-25-11-4-6-17(14-25)9-8-16-5-3-7-18(13-16)20(21,22)23/h3,5,7,13,15,17H,4,6,8-12,14H2,1-2H3,(H,24,26)
• InChIKey: JMCPUQDVPWIPID-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.026451
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.7901791
• LogD (pH = 7.4): 1.9410201
• Log P: 4.2114105
• 摩尔折射率: 98.5427 cm^3
• 极化性: 37.168842 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.29
• LOG S: -5.57
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 8