6-{1-[2-(1H-imidazol-2-yl)benzoyl]piperidin-4-yl}-2-methylpyrimidin-4-ol

• ChemBase编号: 766982
• 分子式: C20H21N5O2
• 平均质量: 363.41304
• 单一同位素质量: 363.16952494
• SMILES: C(=O)(c1c(c2ncc[nH]2)cccc1)N1CCC(c2nc(nc(c2)O)C)CC1
• Canonical SMILES: Oc1cc(nc(n1)C)C1CCN(CC1)C(=O)c1ccccc1c1ncc[nH]1
• InChI: InChI=1S/C20H21N5O2/c1-13-23-17(12-18(26)24-13)14-6-10-25(11-7-14)20(27)16-5-3-2-4-15(16)19-21-8-9-22-19/h2-5,8-9,12,14H,6-7,10-11H2,1H3,(H,21,22)(H,23,24,26)
• InChIKey: MNJCEXBVAWMLEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{1-[2-(1H-imidazol-2-yl)benzoyl]piperidin-4-yl}-2-methylpyrimidin-4-ol
• IUPAC传统名: 6-{1-[2-(1H-imidazol-2-yl)benzoyl]piperidin-4-yl}-2-methylpyrimidin-4-ol
• 别名: 6-{1-[2-(1H-imidazol-2-yl)benzoyl]-4-piperidinyl}-2-methyl-4-pyrimidinol

理论计算性质

JChem

• Acid pKa: 11.841714
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.8752
• LogD (pH = 7.4): 2.4453335
• Log P: 2.4646833
• 摩尔折射率: 112.957 cm^3
• 极化性: 38.89998 Å^3
• 极化表面积: 95.0 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.97
• LOG S: -2.33
• 极化表面积: 95.0 Å^2
• 可自由旋转的化学键: 3