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

• ChemBase编号: 833647
• 分子式: C15H22N6
• 平均质量: 286.37538
• 单一同位素质量: 286.19059473
• SMILES: c1(N2CCC(N(Cc3ncc[nH]3)C)CC2)nc(ccn1)C
• Canonical SMILES: CN(C1CCN(CC1)c1nccc(n1)C)Cc1ncc[nH]1
• InChI: InChI=1S/C15H22N6/c1-12-3-6-18-15(19-12)21-9-4-13(5-10-21)20(2)11-14-16-7-8-17-14/h3,6-8,13H,4-5,9-11H2,1-2H3,(H,16,17)
• InChIKey: YQFUEQPXPYBFFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1H-imidazol-2-ylmethyl)-N-methyl-1-(4-methylpyrimidin-2-yl)piperidin-4-amine
• IUPAC传统名: N-(1H-imidazol-2-ylmethyl)-N-methyl-1-(4-methylpyrimidin-2-yl)piperidin-4-amine
• 别名: N-(1H-imidazol-2-ylmethyl)-N-methyl-1-(4-methylpyrimidin-2-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): -1.3081517
• LogD (pH = 7.4): 0.24996157
• Log P: 0.67391115
• 摩尔折射率: 84.0339 cm^3
• 极化性: 31.537064 Å^3
• 极化表面积: 60.94 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.42
• LOG S: -1.49
• 极化表面积: 60.94 Å^2
• 可自由旋转的化学键: 4