2-(4-fluorophenyl)-2-hydroxy-1-[4-(2-methoxyphenoxy)piperidin-1-yl]ethan-1-one

• ChemBase编号: 540137
• 分子式: C20H22FNO4
• 平均质量: 359.3913832
• 单一同位素质量: 359.15328641
• SMILES: C(=O)(N1CCC(Oc2c(OC)cccc2)CC1)C(c1ccc(cc1)F)O
• Canonical SMILES: COc1ccccc1OC1CCN(CC1)C(=O)C(c1ccc(cc1)F)O
• InChI: InChI=1S/C20H22FNO4/c1-25-17-4-2-3-5-18(17)26-16-10-12-22(13-11-16)20(24)19(23)14-6-8-15(21)9-7-14/h2-9,16,19,23H,10-13H2,1H3
• InChIKey: PRLNKGACYQVDKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-fluorophenyl)-2-hydroxy-1-[4-(2-methoxyphenoxy)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(4-fluorophenyl)-2-hydroxy-1-[4-(2-methoxyphenoxy)piperidin-1-yl]ethanone
• 别名: 1-(4-fluorophenyl)-2-[4-(2-methoxyphenoxy)-1-piperidinyl]-2-oxoethanol

理论计算性质

JChem

• Acid pKa: 12.414511
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.173487
• LogD (pH = 7.4): 2.173483
• Log P: 2.173487
• 摩尔折射率: 94.9832 cm^3
• 极化性: 36.79048 Å^3
• 极化表面积: 59.0 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: 2.88
• LOG S: -4.28
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 5