N-[2-(3-chlorophenyl)ethyl]-1-(6-ethyl-2-methylpyrimidin-4-yl)piperidin-4-amine

• ChemBase编号: 543597
• 分子式: C20H27ClN4
• 平均质量: 358.90818
• 单一同位素质量: 358.19242456
• SMILES: c1(nc(nc(c1)CC)C)N1CCC(CC1)NCCc1cc(Cl)ccc1
• Canonical SMILES: CCc1cc(nc(n1)C)N1CCC(CC1)NCCc1cccc(c1)Cl
• InChI: InChI=1S/C20H27ClN4/c1-3-18-14-20(24-15(2)23-18)25-11-8-19(9-12-25)22-10-7-16-5-4-6-17(21)13-16/h4-6,13-14,19,22H,3,7-12H2,1-2H3
• InChIKey: VZEKMGYDXMXJPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-chlorophenyl)ethyl]-1-(6-ethyl-2-methylpyrimidin-4-yl)piperidin-4-amine
• IUPAC传统名: N-[2-(3-chlorophenyl)ethyl]-1-(6-ethyl-2-methylpyrimidin-4-yl)piperidin-4-amine
• 别名: N-[2-(3-chlorophenyl)ethyl]-1-(6-ethyl-2-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): -0.23858614
• LogD (pH = 7.4): 1.7082043
• Log P: 4.4237356
• 摩尔折射率: 105.636 cm^3
• 极化性: 40.110367 Å^3
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.75
• LOG S: -4.01
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 6