N-[(2-chloro-6-fluorophenyl)methyl]-1-(2-methyl-6-propylpyrimidin-4-yl)piperidin-4-amine

• ChemBase编号: 580193
• 分子式: C20H26ClFN4
• 平均质量: 376.8986432
• 单一同位素质量: 376.18300275
• SMILES: c1(nc(nc(c1)CCC)C)N1CCC(NCc2c(Cl)cccc2F)CC1
• Canonical SMILES: CCCc1nc(C)nc(c1)N1CCC(CC1)NCc1c(F)cccc1Cl
• InChI: InChI=1S/C20H26ClFN4/c1-3-5-16-12-20(25-14(2)24-16)26-10-8-15(9-11-26)23-13-17-18(21)6-4-7-19(17)22/h4,6-7,12,15,23H,3,5,8-11,13H2,1-2H3
• InChIKey: XGCZWYSTUSOLMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-chloro-6-fluorophenyl)methyl]-1-(2-methyl-6-propylpyrimidin-4-yl)piperidin-4-amine
• IUPAC传统名: N-[(2-chloro-6-fluorophenyl)methyl]-1-(2-methyl-6-propylpyrimidin-4-yl)piperidin-4-amine
• 别名: N-(2-chloro-6-fluorobenzyl)-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): 0.6753714
• LogD (pH = 7.4): 3.611183
• Log P: 4.716646
• 摩尔折射率: 105.6984 cm^3
• 极化性: 39.855556 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