N-{[5-fluoro-2-(trifluoromethyl)phenyl]methyl}-1-(6-methylpyrimidin-4-yl)piperidin-4-amine

• ChemBase编号: 569476
• 分子式: C18H20F4N4
• 平均质量: 368.3718128
• 单一同位素质量: 368.16240954
• SMILES: c1(N2CCC(NCc3c(C(F)(F)F)ccc(c3)F)CC2)cc(ncn1)C
• Canonical SMILES: Fc1ccc(c(c1)CNC1CCN(CC1)c1ncnc(c1)C)C(F)(F)F
• InChI: InChI=1S/C18H20F4N4/c1-12-8-17(25-11-24-12)26-6-4-15(5-7-26)23-10-13-9-14(19)2-3-16(13)18(20,21)22/h2-3,8-9,11,15,23H,4-7,10H2,1H3
• InChIKey: LPEHXDHQWBYCAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-fluoro-2-(trifluoromethyl)phenyl]methyl}-1-(6-methylpyrimidin-4-yl)piperidin-4-amine
• IUPAC传统名: N-{[5-fluoro-2-(trifluoromethyl)phenyl]methyl}-1-(6-methylpyrimidin-4-yl)piperidin-4-amine
• 别名: N-[5-fluoro-2-(trifluoromethyl)benzyl]-1-(6-methylpyrimidin-4-yl)piperidin-4-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.43756494
• LogD (pH = 7.4): 1.4030215
• Log P: 3.2723887
• 摩尔折射率: 93.015 cm^3
• 极化性: 33.65361 Å^3
• 极化表面积: 41.05 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: 3.0
• LOG S: -3.44
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 5