2-{[3-(5-fluoro-2-methoxybenzoyl)piperidin-1-yl]methyl}-5-methoxypyridin-4-ol

• ChemBase编号: 469841
• 分子式: C20H23FN2O4
• 平均质量: 374.4060232
• 单一同位素质量: 374.16418545
• SMILES: c1(C(=O)C2CN(Cc3ncc(c(c3)O)OC)CCC2)c(ccc(c1)F)OC
• Canonical SMILES: COc1cnc(cc1O)CN1CCCC(C1)C(=O)c1cc(F)ccc1OC
• InChI: InChI=1S/C20H23FN2O4/c1-26-18-6-5-14(21)8-16(18)20(25)13-4-3-7-23(11-13)12-15-9-17(24)19(27-2)10-22-15/h5-6,8-10,13H,3-4,7,11-12H2,1-2H3,(H,22,24)
• InChIKey: XDEJADCKEXEOPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[3-(5-fluoro-2-methoxybenzoyl)piperidin-1-yl]methyl}-5-methoxypyridin-4-ol
• IUPAC传统名: 2-{[3-(5-fluoro-2-methoxybenzoyl)piperidin-1-yl]methyl}-5-methoxypyridin-4-ol
• 别名: (5-fluoro-2-methoxyphenyl){1-[(4-hydroxy-5-methoxypyridin-2-yl)methyl]piperidin-3-yl}methanone

理论计算性质

JChem

• Acid pKa: 10.413602
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.8342165
• LogD (pH = 7.4): 2.2719502
• Log P: 2.2854934
• 摩尔折射率: 99.0903 cm^3
• 极化性: 38.102352 Å^3
• 极化表面积: 71.89 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.74
• LOG S: -1.55
• 极化表面积: 71.89 Å^2
• 可自由旋转的化学键: 6