6-[1-(2-methyl-4-phenylpyridine-3-carbonyl)piperidin-3-yl]pyrimidin-4-ol

• ChemBase编号: 701368
• 分子式: C22H22N4O2
• 平均质量: 374.43568
• 单一同位素质量: 374.17427596
• SMILES: c1(C(=O)N2CC(c3cc(ncn3)O)CCC2)c(c2ccccc2)ccnc1C
• Canonical SMILES: Oc1ncnc(c1)C1CCCN(C1)C(=O)c1c(C)nccc1c1ccccc1
• InChI: InChI=1S/C22H22N4O2/c1-15-21(18(9-10-23-15)16-6-3-2-4-7-16)22(28)26-11-5-8-17(13-26)19-12-20(27)25-14-24-19/h2-4,6-7,9-10,12,14,17H,5,8,11,13H2,1H3,(H,24,25,27)
• InChIKey: LRSOWSCEUZPLHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[1-(2-methyl-4-phenylpyridine-3-carbonyl)piperidin-3-yl]pyrimidin-4-ol
• IUPAC传统名: 6-[1-(2-methyl-4-phenylpyridine-3-carbonyl)piperidin-3-yl]pyrimidin-4-ol
• 别名: 6-{1-[(2-methyl-4-phenylpyridin-3-yl)carbonyl]piperidin-3-yl}pyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 11.721426
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6507308
• LogD (pH = 7.4): 2.75498
• Log P: 2.756523
• 摩尔折射率: 107.693 cm^3
• 极化性: 41.86875 Å^3
• 极化表面积: 79.21 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: 1
• Log P: 0.51
• LOG S: -2.37
• 极化表面积: 79.21 Å^2
• 可自由旋转的化学键: 3