4-(5-methylpyridin-2-yl)-1-{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}piperidin-4-ol

• ChemBase编号: 608302
• 分子式: C21H23N5O
• 平均质量: 361.44022
• 单一同位素质量: 361.19026038
• SMILES: c1(ncc(CN2CCC(c3ncc(cc3)C)(CC2)O)cn1)c1ncccc1
• Canonical SMILES: Cc1ccc(nc1)C1(O)CCN(CC1)Cc1cnc(nc1)c1ccccn1
• InChI: InChI=1S/C21H23N5O/c1-16-5-6-19(23-12-16)21(27)7-10-26(11-8-21)15-17-13-24-20(25-14-17)18-4-2-3-9-22-18/h2-6,9,12-14,27H,7-8,10-11,15H2,1H3
• InChIKey: RIQQTXGLUYRNST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-methylpyridin-2-yl)-1-{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}piperidin-4-ol
• IUPAC传统名: 4-(5-methylpyridin-2-yl)-1-{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}piperidin-4-ol
• 别名: 4-(5-methylpyridin-2-yl)-1-[(2-pyridin-2-ylpyrimidin-5-yl)methyl]piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.399262
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.17452098
• LogD (pH = 7.4): 1.5410672
• Log P: 2.0088902
• 摩尔折射率: 114.886 cm^3
• 极化性: 40.853626 Å^3
• 极化表面积: 75.03 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: 6
• 质子供体: 1
• Log P: 0.22
• LOG S: -2.33
• 极化表面积: 75.03 Å^2
• 可自由旋转的化学键: 4