4-(1H-imidazol-1-ylmethyl)-1-[2-methyl-6-(piperidin-4-yl)pyrimidin-4-yl]piperidin-4-ol

• ChemBase编号: 313866
• 分子式: C19H28N6O
• 平均质量: 356.46522
• 单一同位素质量: 356.23245955
• SMILES: c1(nc(nc(c1)C1CCNCC1)C)N1CCC(CC1)(Cn1cncc1)O
• Canonical SMILES: Cc1nc(cc(n1)C1CCNCC1)N1CCC(CC1)(O)Cn1cncc1
• InChI: InChI=1S/C19H28N6O/c1-15-22-17(16-2-6-20-7-3-16)12-18(23-15)25-9-4-19(26,5-10-25)13-24-11-8-21-14-24/h8,11-12,14,16,20,26H,2-7,9-10,13H2,1H3
• InChIKey: SPDNKMYWGAGUGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1H-imidazol-1-ylmethyl)-1-[2-methyl-6-(piperidin-4-yl)pyrimidin-4-yl]piperidin-4-ol
• IUPAC传统名: 4-(imidazol-1-ylmethyl)-1-[2-methyl-6-(piperidin-4-yl)pyrimidin-4-yl]piperidin-4-ol
• 别名: 4-(1H-imidazol-1-ylmethyl)-1-(2-methyl-6-piperidin-4-ylpyrimidin-4-yl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.25176
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.4965465
• LogD (pH = 7.4): -1.9789842
• Log P: 0.5914917
• 摩尔折射率: 102.6663 cm^3
• 极化性: 38.63978 Å^3
• 极化表面积: 79.1 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: 5
• 质子供体: 2
• Log P: -0.11
• LOG S: -2.01
• 极化表面积: 79.1 Å^2
• 可自由旋转的化学键: 4