3-{1-[4-methyl-2-(pyridin-3-yl)pyrimidine-5-carbonyl]piperidin-4-yl}phenol

• ChemBase编号: 534905
• 分子式: C22H22N4O2
• 平均质量: 374.43568
• 单一同位素质量: 374.17427596
• SMILES: c1(C(=O)N2CCC(c3cc(O)ccc3)CC2)c(nc(nc1)c1cnccc1)C
• Canonical SMILES: Oc1cccc(c1)C1CCN(CC1)C(=O)c1cnc(nc1C)c1cccnc1
• InChI: InChI=1S/C22H22N4O2/c1-15-20(14-24-21(25-15)18-5-3-9-23-13-18)22(28)26-10-7-16(8-11-26)17-4-2-6-19(27)12-17/h2-6,9,12-14,16,27H,7-8,10-11H2,1H3
• InChIKey: NNXLGRZENWTCOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[4-methyl-2-(pyridin-3-yl)pyrimidine-5-carbonyl]piperidin-4-yl}phenol
• IUPAC传统名: 3-{1-[4-methyl-2-(pyridin-3-yl)pyrimidine-5-carbonyl]piperidin-4-yl}phenol
• 别名: 3-{1-[(4-methyl-2-pyridin-3-ylpyrimidin-5-yl)carbonyl]piperidin-4-yl}phenol

理论计算性质

JChem

• 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
• Acid pKa: 9.454669
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.586451
• LogD (pH = 7.4): 2.5909069
• Log P: 2.5948098
• 摩尔折射率: 118.2063 cm^3
• 极化性: 41.19682 Å^3

Provided by Chembridge

• 极化表面积: 79.21 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 1
• Log P: 1.73
• LOG S: -2.83