1-(4-fluorophenyl)-3-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]propan-1-one

• ChemBase编号: 627379
• 分子式: C20H23FN2O2
• 平均质量: 342.4072232
• 单一同位素质量: 342.17435621
• SMILES: C1(c2ncc(cc2)C)(CCN(CCC(=O)c2ccc(cc2)F)CC1)O
• Canonical SMILES: Fc1ccc(cc1)C(=O)CCN1CCC(CC1)(O)c1ccc(cn1)C
• InChI: InChI=1S/C20H23FN2O2/c1-15-2-7-19(22-14-15)20(25)9-12-23(13-10-20)11-8-18(24)16-3-5-17(21)6-4-16/h2-7,14,25H,8-13H2,1H3
• InChIKey: DJCHMANQGWPGDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-fluorophenyl)-3-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]propan-1-one
• IUPAC传统名: 1-(4-fluorophenyl)-3-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]propan-1-one
• 别名: 1-(4-fluorophenyl)-3-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]propan-1-one

理论计算性质

JChem

• Acid pKa: 13.397401
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.28723836
• LogD (pH = 7.4): 1.992816
• Log P: 2.4500072
• 摩尔折射率: 95.5444 cm^3
• 极化性: 36.639606 Å^3
• 极化表面积: 53.43 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: 1.51
• LOG S: -1.98
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 5