2-[(3,3-diphenylpiperidin-1-yl)methyl]-5-methoxypyridin-4-ol

• ChemBase编号: 732233
• 分子式: C24H26N2O2
• 平均质量: 374.47544
• 单一同位素质量: 374.19942808
• SMILES: C1(CN(Cc2ncc(c(c2)O)OC)CCC1)(c1ccccc1)c1ccccc1
• Canonical SMILES: COc1cnc(cc1O)CN1CCCC(C1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C24H26N2O2/c1-28-23-16-25-21(15-22(23)27)17-26-14-8-13-24(18-26,19-9-4-2-5-10-19)20-11-6-3-7-12-20/h2-7,9-12,15-16H,8,13-14,17-18H2,1H3,(H,25,27)
• InChIKey: NVTYFXQUGCGZIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3,3-diphenylpiperidin-1-yl)methyl]-5-methoxypyridin-4-ol
• IUPAC传统名: 2-[(3,3-diphenylpiperidin-1-yl)methyl]-5-methoxypyridin-4-ol
• 别名: 2-[(3,3-diphenylpiperidin-1-yl)methyl]-5-methoxypyridin-4-ol

理论计算性质

JChem

• Acid pKa: 10.411775
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0370207
• LogD (pH = 7.4): 3.7291265
• Log P: 4.178153
• 摩尔折射率: 122.0618 cm^3
• 极化性: 43.530632 Å^3
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.29
• LOG S: -4.08
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 5