3-(hydroxymethyl)-1-{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}piperidin-3-ol

• ChemBase编号: 354790
• 分子式: C16H20N4O2
• 平均质量: 300.3556
• 单一同位素质量: 300.1586259
• SMILES: c1(ncc(CN2CC(O)(CO)CCC2)cn1)c1ncccc1
• Canonical SMILES: OCC1(O)CCCN(C1)Cc1cnc(nc1)c1ccccn1
• InChI: InChI=1S/C16H20N4O2/c21-12-16(22)5-3-7-20(11-16)10-13-8-18-15(19-9-13)14-4-1-2-6-17-14/h1-2,4,6,8-9,21-22H,3,5,7,10-12H2
• InChIKey: IHZBOVUWWLVBPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(hydroxymethyl)-1-{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}piperidin-3-ol
• IUPAC传统名: 3-(hydroxymethyl)-1-{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}piperidin-3-ol
• 别名: 3-(hydroxymethyl)-1-{[2-(2-pyridinyl)-5-pyrimidinyl]methyl}-3-piperidinol

理论计算性质

JChem

• Acid pKa: 13.575169
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.9959487
• LogD (pH = 7.4): -0.24589483
• Log P: 0.34043965
• 摩尔折射率: 93.8326 cm^3
• 极化性: 32.850056 Å^3
• 极化表面积: 82.37 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: 2
• Log P: -0.27
• LOG S: -0.15
• 极化表面积: 82.37 Å^2
• 可自由旋转的化学键: 4