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

• ChemBase编号: 350623
• 分子式: C19H23F3N4O
• 平均质量: 380.4073296
• 单一同位素质量: 380.18239604
• SMILES: c1(nc(nc(c1C)C)C(F)(F)F)N1CC(Nc2ccc(cc2)OC)CCC1
• Canonical SMILES: COc1ccc(cc1)NC1CCCN(C1)c1nc(nc(c1C)C)C(F)(F)F
• InChI: InChI=1S/C19H23F3N4O/c1-12-13(2)23-18(19(20,21)22)25-17(12)26-10-4-5-15(11-26)24-14-6-8-16(27-3)9-7-14/h6-9,15,24H,4-5,10-11H2,1-3H3
• InChIKey: XSJLDYDBKJUDIE-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-methoxyphenyl)piperidin-3-amine
• IUPAC传统名: 1-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]-N-(4-methoxyphenyl)piperidin-3-amine
• 别名: 1-[5,6-dimethyl-2-(trifluoromethyl)-4-pyrimidinyl]-N-(4-methoxyphenyl)-3-piperidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.37501
• LogD (pH = 7.4): 4.7326446
• Log P: 4.7397857
• 摩尔折射率: 100.6889 cm^3
• 极化性: 36.007393 Å^3
• 极化表面积: 50.28 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: 2.74
• LOG S: -4.31
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 5