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

• ChemBase编号: 385392
• 分子式: C20H22FNO3
• 平均质量: 343.3919832
• 单一同位素质量: 343.15837179
• SMILES: c1(C(=O)C2CN(Cc3c(O)cccc3)CCC2)c(ccc(c1)F)OC
• Canonical SMILES: COc1ccc(cc1C(=O)C1CCCN(C1)Cc1ccccc1O)F
• InChI: InChI=1S/C20H22FNO3/c1-25-19-9-8-16(21)11-17(19)20(24)15-6-4-10-22(13-15)12-14-5-2-3-7-18(14)23/h2-3,5,7-9,11,15,23H,4,6,10,12-13H2,1H3
• InChIKey: RLYROAHXBFCSPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[3-(5-fluoro-2-methoxybenzoyl)piperidin-1-yl]methyl}phenol
• IUPAC传统名: 2-{[3-(5-fluoro-2-methoxybenzoyl)piperidin-1-yl]methyl}phenol
• 别名: (5-fluoro-2-methoxyphenyl)[1-(2-hydroxybenzyl)-3-piperidinyl]methanone

理论计算性质

JChem

• Acid pKa: 8.071923
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7764937
• LogD (pH = 7.4): 2.4969978
• Log P: 2.9667418
• 摩尔折射率: 95.3062 cm^3
• 极化性: 36.44082 Å^3
• 极化表面积: 49.77 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: 3.82
• LOG S: -3.39
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 4