N-[(3-chlorophenyl)methyl]-1-(2-methyl-6-propylpyrimidin-4-yl)piperidin-4-amine

• ChemBase编号: 688894
• 分子式: C20H27ClN4
• 平均质量: 358.90818
• 单一同位素质量: 358.19242456
• SMILES: c1(nc(nc(c1)CCC)C)N1CCC(NCc2cc(Cl)ccc2)CC1
• Canonical SMILES: CCCc1cc(nc(n1)C)N1CCC(CC1)NCc1cccc(c1)Cl
• InChI: InChI=1S/C20H27ClN4/c1-3-5-19-13-20(24-15(2)23-19)25-10-8-18(9-11-25)22-14-16-6-4-7-17(21)12-16/h4,6-7,12-13,18,22H,3,5,8-11,14H2,1-2H3
• InChIKey: PJTJLIIPQZXHQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-chlorophenyl)methyl]-1-(2-methyl-6-propylpyrimidin-4-yl)piperidin-4-amine
• IUPAC传统名: N-[(3-chlorophenyl)methyl]-1-(2-methyl-6-propylpyrimidin-4-yl)piperidin-4-amine
• 别名: N-(3-chlorobenzyl)-1-(2-methyl-6-propylpyrimidin-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): -0.009839364
• LogD (pH = 7.4): 2.3201132
• Log P: 4.5696754
• 摩尔折射率: 105.482 cm^3
• 极化性: 40.185497 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: 4.21
• LOG S: -4.4
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 6