3-(hydroxymethyl)-1-[6-(4-hydroxypiperidin-1-yl)pyrimidin-4-yl]piperidin-3-ol

• ChemBase编号: 487859
• 分子式: C15H24N4O3
• 平均质量: 308.37606
• 单一同位素质量: 308.18484065
• SMILES: c1(N2CC(O)(CO)CCC2)cc(N2CCC(CC2)O)ncn1
• Canonical SMILES: OCC1(O)CCCN(C1)c1ncnc(c1)N1CCC(CC1)O
• InChI: InChI=1S/C15H24N4O3/c20-10-15(22)4-1-5-19(9-15)14-8-13(16-11-17-14)18-6-2-12(21)3-7-18/h8,11-12,20-22H,1-7,9-10H2
• InChIKey: YKQSEHOLRBLMLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(hydroxymethyl)-1-[6-(4-hydroxypiperidin-1-yl)pyrimidin-4-yl]piperidin-3-ol
• IUPAC传统名: 3-(hydroxymethyl)-1-[6-(4-hydroxypiperidin-1-yl)pyrimidin-4-yl]piperidin-3-ol
• 别名: 3-(hydroxymethyl)-1-[6-(4-hydroxy-1-piperidinyl)-4-pyrimidinyl]-3-piperidinol

理论计算性质

JChem

• Acid pKa: 13.55136
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -1.5202174
• LogD (pH = 7.4): -0.3316612
• Log P: -0.21807295
• 摩尔折射率: 85.6162 cm^3
• 极化性: 31.524113 Å^3
• 极化表面积: 92.95 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: 3
• Log P: -1.13
• LOG S: -0.48
• 极化表面积: 92.95 Å^2
• 可自由旋转的化学键: 3