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

• ChemBase编号: 367816
• 分子式: C17H19FN2O2
• 平均质量: 302.3433632
• 单一同位素质量: 302.14305608
• SMILES: N1(Cc2c(c(ncc2CO)C)O)C(CC1)c1ccc(cc1)F
• Canonical SMILES: OCc1cnc(c(c1CN1CCC1c1ccc(cc1)F)O)C
• InChI: InChI=1S/C17H19FN2O2/c1-11-17(22)15(13(10-21)8-19-11)9-20-7-6-16(20)12-2-4-14(18)5-3-12/h2-5,8,16,21-22H,6-7,9-10H2,1H3
• InChIKey: ZDNXNVSARZWDLU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.277937
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.4940696
• LogD (pH = 7.4): 1.1328202
• Log P: 1.2482357
• 摩尔折射率: 83.2277 cm^3
• 极化性: 31.669754 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: 0.84
• LOG S: -1.11
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 4