2-(4-hydroxyphenyl)-1-[3-(3-methoxyphenoxymethyl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 434803
• 分子式: C21H25NO4
• 平均质量: 355.4275
• 单一同位素质量: 355.17835829
• SMILES: N1(C(=O)Cc2ccc(cc2)O)CC(COc2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)OCC1CCCN(C1)C(=O)Cc1ccc(cc1)O
• InChI: InChI=1S/C21H25NO4/c1-25-19-5-2-6-20(13-19)26-15-17-4-3-11-22(14-17)21(24)12-16-7-9-18(23)10-8-16/h2,5-10,13,17,23H,3-4,11-12,14-15H2,1H3
• InChIKey: UONMSOOBZGFRTC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 9.497339
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.944492
• LogD (pH = 7.4): 2.9410987
• Log P: 2.9445357
• 摩尔折射率: 100.1287 cm^3
• 极化性: 38.93045 Å^3

Provided by Chembridge

• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1
• Log P: 3.03
• LOG S: -3.8