3-(hydroxymethyl)-1-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]piperidin-3-ol

• ChemBase编号: 530529
• 分子式: C15H24N2O3
• 平均质量: 280.36266
• 单一同位素质量: 280.17869264
• SMILES: c1(c(ncc(c1OC)C)CN1CC(O)(CO)CCC1)C
• Canonical SMILES: OCC1(O)CCCN(C1)Cc1ncc(c(c1C)OC)C
• InChI: InChI=1S/C15H24N2O3/c1-11-7-16-13(12(2)14(11)20-3)8-17-6-4-5-15(19,9-17)10-18/h7,18-19H,4-6,8-10H2,1-3H3
• InChIKey: IDSBDDQJMQEIPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(hydroxymethyl)-1-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]piperidin-3-ol
• IUPAC传统名: 3-(hydroxymethyl)-1-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]piperidin-3-ol
• 别名: 3-(hydroxymethyl)-1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-3-piperidinol

理论计算性质

JChem

• Acid pKa: 13.575087
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.9468262
• LogD (pH = 7.4): 0.435932
• Log P: 0.6567428
• 摩尔折射率: 78.1526 cm^3
• 极化性: 30.408241 Å^3
• 极化表面积: 65.82 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: 5
• 质子供体: 2
• Log P: 0.41
• LOG S: -0.59
• 极化表面积: 65.82 Å^2
• 可自由旋转的化学键: 4