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

• ChemBase编号: 519072
• 分子式: C20H22FNO3
• 平均质量: 343.3919832
• 单一同位素质量: 343.15837179
• SMILES: C(=O)(C1CN(Cc2cc(O)ccc2)CCC1)c1cc(c(cc1)OC)F
• Canonical SMILES: COc1ccc(cc1F)C(=O)C1CCCN(C1)Cc1cccc(c1)O
• InChI: InChI=1S/C20H22FNO3/c1-25-19-8-7-15(11-18(19)21)20(24)16-5-3-9-22(13-16)12-14-4-2-6-17(23)10-14/h2,4,6-8,10-11,16,23H,3,5,9,12-13H2,1H3
• InChIKey: LHXAWONSZVSCKR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.425747
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4835263
• LogD (pH = 7.4): 3.1560662
• Log P: 3.4203062
• 摩尔折射率: 95.3062 cm^3
• 极化性: 36.43853 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: 3.67
• LOG S: -3.24
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 4