N-[2-(dimethylamino)ethyl]-1-{[2-fluoro-4-(trifluoromethyl)phenyl]methyl}-N-methylpiperidin-4-amine

• ChemBase编号: 768217
• 分子式: C18H27F4N3
• 平均质量: 361.4206928
• 单一同位素质量: 361.21411076
• SMILES: C(c1cc(c(CN2CCC(N(CCN(C)C)C)CC2)cc1)F)(F)(F)F
• Canonical SMILES: CN(CCN(C1CCN(CC1)Cc1ccc(cc1F)C(F)(F)F)C)C
• InChI: InChI=1S/C18H27F4N3/c1-23(2)10-11-24(3)16-6-8-25(9-7-16)13-14-4-5-15(12-17(14)19)18(20,21)22/h4-5,12,16H,6-11,13H2,1-3H3
• InChIKey: NPEJEOONHZHEDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-1-{[2-fluoro-4-(trifluoromethyl)phenyl]methyl}-N-methylpiperidin-4-amine
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-1-{[2-fluoro-4-(trifluoromethyl)phenyl]methyl}-N-methylpiperidin-4-amine
• 别名: N-{1-[2-fluoro-4-(trifluoromethyl)benzyl]piperidin-4-yl}-N,N',N'-trimethylethane-1,2-diamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.365448
• LogD (pH = 7.4): 0.3680289
• Log P: 2.9806437
• 摩尔折射率: 94.261 cm^3
• 极化性: 35.10289 Å^3
• 极化表面积: 9.72 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: 0
• Log P: 2.79
• LOG S: -3.21
• 极化表面积: 9.72 Å^2
• 可自由旋转的化学键: 7