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

• ChemBase编号: 710887
• 分子式: C21H25NO4
• 平均质量: 355.4275
• 单一同位素质量: 355.17835829
• SMILES: N1(C(=O)Cc2cc(O)ccc2)CC(COc2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)OCC1CCCN(C1)C(=O)Cc1cccc(c1)O
• InChI: InChI=1S/C21H25NO4/c1-25-19-8-3-9-20(13-19)26-15-17-6-4-10-22(14-17)21(24)12-16-5-2-7-18(23)11-16/h2-3,5,7-9,11,13,17,23H,4,6,10,12,14-15H2,1H3
• InChIKey: NPSRPMLKZPBFLP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.438061
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.944486
• LogD (pH = 7.4): 2.9405985
• Log P: 2.9445357
• 摩尔折射率: 100.1287 cm^3
• 极化性: 38.930477 Å^3
• 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

Provided by Chembridge

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