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

• ChemBase编号: 708976
• 分子式: C22H27NO5
• 平均质量: 385.45348
• 单一同位素质量: 385.18892297
• SMILES: c1(C(=O)C2CN(Cc3c(O)cccc3OC)CCC2)c(cc(cc1)OC)OC
• Canonical SMILES: COc1ccc(c(c1)OC)C(=O)C1CCCN(C1)Cc1c(O)cccc1OC
• InChI: InChI=1S/C22H27NO5/c1-26-16-9-10-17(21(12-16)28-3)22(25)15-6-5-11-23(13-15)14-18-19(24)7-4-8-20(18)27-2/h4,7-10,12,15,24H,5-6,11,13-14H2,1-3H3
• InChIKey: JQVWVPVJPHHMSD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.90271
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.58699423
• LogD (pH = 7.4): 2.3139846
• Log P: 2.648354
• 摩尔折射率: 108.0162 cm^3
• 极化性: 41.82055 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: 3.76
• LOG S: -2.76
• 极化表面积: 68.23 Å^2
• 可自由旋转的化学键: 4