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

• ChemBase编号: 491336
• 分子式: C20H23NO4
• 平均质量: 341.40092
• 单一同位素质量: 341.16270822
• SMILES: C(=O)(N1CCC(CC1)Oc1ccc(cc1)OC)Cc1c(O)cccc1
• Canonical SMILES: COc1ccc(cc1)OC1CCN(CC1)C(=O)Cc1ccccc1O
• InChI: InChI=1S/C20H23NO4/c1-24-16-6-8-17(9-7-16)25-18-10-12-21(13-11-18)20(23)14-15-4-2-3-5-19(15)22/h2-9,18,22H,10-14H2,1H3
• InChIKey: NUZHRJPPRKFRNN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.286105
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4423075
• LogD (pH = 7.4): 2.4368033
• Log P: 2.4423783
• 摩尔折射率: 95.4095 cm^3
• 极化性: 37.088993 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: 2.86
• LOG S: -3.55
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 5