N-[(2-chloro-4-fluorophenyl)methyl]-1-(2-methyl-5-propylpyrimidin-4-yl)piperidin-4-amine

• ChemBase编号: 787804
• 分子式: C20H26ClFN4
• 平均质量: 376.8986432
• 单一同位素质量: 376.18300275
• SMILES: c1(nc(ncc1CCC)C)N1CCC(NCc2c(cc(cc2)F)Cl)CC1
• Canonical SMILES: CCCc1cnc(nc1N1CCC(CC1)NCc1ccc(cc1Cl)F)C
• InChI: InChI=1S/C20H26ClFN4/c1-3-4-16-13-23-14(2)25-20(16)26-9-7-18(8-10-26)24-12-15-5-6-17(22)11-19(15)21/h5-6,11,13,18,24H,3-4,7-10,12H2,1-2H3
• InChIKey: LKFIKCTWMGHMPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-chloro-4-fluorophenyl)methyl]-1-(2-methyl-5-propylpyrimidin-4-yl)piperidin-4-amine
• IUPAC传统名: N-[(2-chloro-4-fluorophenyl)methyl]-1-(2-methyl-5-propylpyrimidin-4-yl)piperidin-4-amine
• 别名: N-(2-chloro-4-fluorobenzyl)-1-(2-methyl-5-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): 1.1040884
• LogD (pH = 7.4): 3.3525832
• Log P: 4.7869945
• 摩尔折射率: 106.1222 cm^3
• 极化性: 39.856987 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: 3.82
• LOG S: -4.2
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 6