N-(2H-1,3-benzodioxol-5-yl)-1-{[3-(trifluoromethyl)phenyl]methyl}piperidin-3-amine

• ChemBase编号: 846902
• 分子式: C20H21F3N2O2
• 平均质量: 378.3881496
• 单一同位素质量: 378.15551258
• SMILES: C(c1cc(CN2CC(Nc3cc4c(OCO4)cc3)CCC2)ccc1)(F)(F)F
• Canonical SMILES: FC(c1cccc(c1)CN1CCCC(C1)Nc1ccc2c(c1)OCO2)(F)F
• InChI: InChI=1S/C20H21F3N2O2/c21-20(22,23)15-4-1-3-14(9-15)11-25-8-2-5-17(12-25)24-16-6-7-18-19(10-16)27-13-26-18/h1,3-4,6-7,9-10,17,24H,2,5,8,11-13H2
• InChIKey: HGGLYFMXIBQVQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2H-1,3-benzodioxol-5-yl)-1-{[3-(trifluoromethyl)phenyl]methyl}piperidin-3-amine
• IUPAC传统名: N-(2H-1,3-benzodioxol-5-yl)-1-{[3-(trifluoromethyl)phenyl]methyl}piperidin-3-amine
• 别名: N-1,3-benzodioxol-5-yl-1-[3-(trifluoromethyl)benzyl]-3-piperidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.949756
• LogD (pH = 7.4): 3.6624074
• Log P: 4.155788
• 摩尔折射率: 97.8353 cm^3
• 极化性: 36.38356 Å^3
• 极化表面积: 33.73 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.76
• LOG S: -4.46
• 极化表面积: 33.73 Å^2
• 可自由旋转的化学键: 4