1-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]-N-(4-fluorophenyl)piperidin-3-amine

• ChemBase编号: 514714
• 分子式: C18H20F4N4
• 平均质量: 368.3718128
• 单一同位素质量: 368.16240954
• SMILES: c1(nc(nc(c1C)C)C(F)(F)F)N1CC(Nc2ccc(F)cc2)CCC1
• Canonical SMILES: Fc1ccc(cc1)NC1CCCN(C1)c1nc(nc(c1C)C)C(F)(F)F
• InChI: InChI=1S/C18H20F4N4/c1-11-12(2)23-17(18(20,21)22)25-16(11)26-9-3-4-15(10-26)24-14-7-5-13(19)6-8-14/h5-8,15,24H,3-4,9-10H2,1-2H3
• InChIKey: LUFLCCXLULPXHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]-N-(4-fluorophenyl)piperidin-3-amine
• IUPAC传统名: 1-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]-N-(4-fluorophenyl)piperidin-3-amine
• 别名: 1-[5,6-dimethyl-2-(trifluoromethyl)-4-pyrimidinyl]-N-(4-fluorophenyl)-3-piperidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.023734
• LogD (pH = 7.4): 5.0820446
• Log P: 5.082841
• 摩尔折射率: 94.4421 cm^3
• 极化性: 33.241516 Å^3
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.37
• LOG S: -4.76
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 4