5-{[3-(2,4-dimethoxybenzoyl)piperidin-1-yl]methyl}-2-methoxyphenol

• ChemBase编号: 826335
• 分子式: C22H27NO5
• 平均质量: 385.45348
• 单一同位素质量: 385.18892297
• SMILES: c1(C(=O)C2CN(Cc3cc(c(cc3)OC)O)CCC2)c(cc(cc1)OC)OC
• Canonical SMILES: COc1ccc(c(c1)OC)C(=O)C1CCCN(C1)Cc1ccc(c(c1)O)OC
• InChI: InChI=1S/C22H27NO5/c1-26-17-7-8-18(21(12-17)28-3)22(25)16-5-4-10-23(14-16)13-15-6-9-20(27-2)19(24)11-15/h6-9,11-12,16,24H,4-5,10,13-14H2,1-3H3
• InChIKey: MVNDEAGEBQXFFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[3-(2,4-dimethoxybenzoyl)piperidin-1-yl]methyl}-2-methoxyphenol
• IUPAC传统名: 5-{[3-(2,4-dimethoxybenzoyl)piperidin-1-yl]methyl}-2-methoxyphenol
• 别名: (2,4-dimethoxyphenyl)[1-(3-hydroxy-4-methoxybenzyl)-3-piperidinyl]methanone

理论计算性质

JChem

• Acid pKa: 9.853145
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.4302621
• LogD (pH = 7.4): 2.9114788
• Log P: 3.1213207
• 摩尔折射率: 108.0162 cm^3
• 极化性: 41.82157 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: 3.56
• LOG S: -2.72
• 极化表面积: 68.23 Å^2
• 可自由旋转的化学键: 4