N-(1H-imidazol-2-ylmethyl)-N-methyl-1-(6-methyl-2-phenylpyrimidin-4-yl)piperidin-4-amine

• ChemBase编号: 845716
• 分子式: C21H26N6
• 平均质量: 362.47134
• 单一同位素质量: 362.22189486
• SMILES: n1c(N2CCC(N(Cc3ncc[nH]3)C)CC2)cc(nc1c1ccccc1)C
• Canonical SMILES: CN(C1CCN(CC1)c1cc(C)nc(n1)c1ccccc1)Cc1ncc[nH]1
• InChI: InChI=1S/C21H26N6/c1-16-14-20(25-21(24-16)17-6-4-3-5-7-17)27-12-8-18(9-13-27)26(2)15-19-22-10-11-23-19/h3-7,10-11,14,18H,8-9,12-13,15H2,1-2H3,(H,22,23)
• InChIKey: UPEFIHCHMBMTIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1H-imidazol-2-ylmethyl)-N-methyl-1-(6-methyl-2-phenylpyrimidin-4-yl)piperidin-4-amine
• IUPAC传统名: N-(1H-imidazol-2-ylmethyl)-N-methyl-1-(6-methyl-2-phenylpyrimidin-4-yl)piperidin-4-amine
• 别名: N-(1H-imidazol-2-ylmethyl)-N-methyl-1-(6-methyl-2-phenylpyrimidin-4-yl)piperidin-4-amine

理论计算性质

JChem

• Acid pKa: 12.618504
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.43832785
• LogD (pH = 7.4): 2.7478359
• Log P: 3.198033
• 摩尔折射率: 119.8125 cm^3
• 极化性: 41.824394 Å^3
• 极化表面积: 60.94 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: 4
• 质子供体: 1
• Log P: 2.21
• LOG S: -2.72
• 极化表面积: 60.94 Å^2
• 可自由旋转的化学键: 5