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

• ChemBase编号: 583045
• 分子式: C20H22FNO3
• 平均质量: 343.3919832
• 单一同位素质量: 343.15837179
• SMILES: C(=O)(C1CN(Cc2c(O)cccc2)CCC1)c1cc(c(cc1)OC)F
• Canonical SMILES: COc1ccc(cc1F)C(=O)C1CCCN(C1)Cc1ccccc1O
• InChI: InChI=1S/C20H22FNO3/c1-25-19-9-8-14(11-17(19)21)20(24)16-6-4-10-22(13-16)12-15-5-2-3-7-18(15)23/h2-3,5,7-9,11,16,23H,4,6,10,12-13H2,1H3
• InChIKey: SFFJXJQGQDRFDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[3-(3-fluoro-4-methoxybenzoyl)piperidin-1-yl]methyl}phenol
• IUPAC传统名: 2-{[3-(3-fluoro-4-methoxybenzoyl)piperidin-1-yl]methyl}phenol
• 别名: (3-fluoro-4-methoxyphenyl)[1-(2-hydroxybenzyl)-3-piperidinyl]methanone

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1
• Log P: 3.62
• LOG S: -3.29
• 极化表面积: 49.77 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 8.166017
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6023751
• LogD (pH = 7.4): 2.282249
• Log P: 2.8806043
• 摩尔折射率: 95.3062 cm^3
• 极化性: 36.438736 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 5