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

• ChemBase编号: 444180
• 分子式: C19H23FN2O2
• 平均质量: 330.3965232
• 单一同位素质量: 330.17435621
• SMILES: c1(CN2C(c3ccc(cc3)F)CCCC2)c(c(ncc1CO)C)O
• Canonical SMILES: OCc1cnc(c(c1CN1CCCCC1c1ccc(cc1)F)O)C
• InChI: InChI=1S/C19H23FN2O2/c1-13-19(24)17(15(12-23)10-21-13)11-22-9-3-2-4-18(22)14-5-7-16(20)8-6-14/h5-8,10,18,23-24H,2-4,9,11-12H2,1H3
• InChIKey: KWUWWQLMNYPNPV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.011234
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.18015139
• LogD (pH = 7.4): 1.5639768
• Log P: 1.9116365
• 摩尔折射率: 92.4733 cm^3
• 极化性: 35.34541 Å^3
• 极化表面积: 56.59 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: 4
• 质子供体: 2
• Log P: 2.11
• LOG S: -2.4
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 4