2-(3-fluoro-4-hydroxyphenyl)-1-[4-(1-hydroxy-2-phenylethyl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 782833
• 分子式: C21H24FNO3
• 平均质量: 357.4185632
• 单一同位素质量: 357.17402185
• SMILES: N1(C(=O)Cc2cc(c(cc2)O)F)CCC(C(Cc2ccccc2)O)CC1
• Canonical SMILES: OC(C1CCN(CC1)C(=O)Cc1ccc(c(c1)F)O)Cc1ccccc1
• InChI: InChI=1S/C21H24FNO3/c22-18-12-16(6-7-19(18)24)14-21(26)23-10-8-17(9-11-23)20(25)13-15-4-2-1-3-5-15/h1-7,12,17,20,24-25H,8-11,13-14H2
• InChIKey: CGMCARPPFKYZIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-fluoro-4-hydroxyphenyl)-1-[4-(1-hydroxy-2-phenylethyl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(3-fluoro-4-hydroxyphenyl)-1-[4-(1-hydroxy-2-phenylethyl)piperidin-1-yl]ethanone
• 别名: 2-fluoro-4-{2-[4-(1-hydroxy-2-phenylethyl)-1-piperidinyl]-2-oxoethyl}phenol

理论计算性质

JChem

• Acid pKa: 8.406905
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.9415681
• LogD (pH = 7.4): 2.9016528
• Log P: 2.942102
• 摩尔折射率: 98.7586 cm^3
• 极化性: 37.78205 Å^3
• 极化表面积: 60.77 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: 3
• 质子供体: 2
• Log P: 2.65
• LOG S: -3.49
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 5