4-{[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl}-5-(hydroxymethyl)-2-methylpyridin-3-ol

• ChemBase编号: 654735
• 分子式: C20H23N3O3
• 平均质量: 353.41492
• 单一同位素质量: 353.17394161
• SMILES: c1(nc2c(o1)cccc2)C1CN(Cc2c(c(ncc2CO)C)O)CCC1
• Canonical SMILES: OCc1cnc(c(c1CN1CCCC(C1)c1nc2c(o1)cccc2)O)C
• InChI: InChI=1S/C20H23N3O3/c1-13-19(25)16(15(12-24)9-21-13)11-23-8-4-5-14(10-23)20-22-17-6-2-3-7-18(17)26-20/h2-3,6-7,9,14,24-25H,4-5,8,10-12H2,1H3
• InChIKey: GLFCZEFNUXJZDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl}-5-(hydroxymethyl)-2-methylpyridin-3-ol
• IUPAC传统名: 4-{[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl}-5-(hydroxymethyl)-2-methylpyridin-3-ol
• 别名: 4-{[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl}-5-(hydroxymethyl)-2-methylpyridin-3-ol

理论计算性质

JChem

• Acid pKa: 8.2550125
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.5311258
• LogD (pH = 7.4): 0.069443114
• Log P: 0.73373526
• 摩尔折射率: 98.5801 cm^3
• 极化性: 39.109833 Å^3
• 极化表面积: 82.62 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: 1.82
• LOG S: -2.32
• 极化表面积: 82.62 Å^2
• 可自由旋转的化学键: 4