2-{[3-(3,4-dimethoxybenzoyl)piperidin-1-yl]methyl}-3-methoxyphenol

• ChemBase编号: 342525
• 分子式: C22H27NO5
• 平均质量: 385.45348
• 单一同位素质量: 385.18892297
• SMILES: c1(CN2CC(C(=O)c3cc(c(cc3)OC)OC)CCC2)c(O)cccc1OC
• Canonical SMILES: COc1cc(ccc1OC)C(=O)C1CCCN(C1)Cc1c(O)cccc1OC
• InChI: InChI=1S/C22H27NO5/c1-26-19-8-4-7-18(24)17(19)14-23-11-5-6-16(13-23)22(25)15-9-10-20(27-2)21(12-15)28-3/h4,7-10,12,16,24H,5-6,11,13-14H2,1-3H3
• InChIKey: AEUXFRBKTCGNTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[3-(3,4-dimethoxybenzoyl)piperidin-1-yl]methyl}-3-methoxyphenol
• IUPAC传统名: 2-{[3-(3,4-dimethoxybenzoyl)piperidin-1-yl]methyl}-3-methoxyphenol
• 别名: (3,4-dimethoxyphenyl)[1-(2-hydroxy-6-methoxybenzyl)-3-piperidinyl]methanone

理论计算性质

JChem

• Acid pKa: 8.974464
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.4446341
• LogD (pH = 7.4): 2.1736012
• Log P: 2.543703
• 摩尔折射率: 108.0162 cm^3
• 极化性: 41.82012 Å^3
• 极化表面积: 68.23 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.41
• LOG S: -2.81
• 极化表面积: 68.23 Å^2
• 可自由旋转的化学键: 4