4-{[3-(2,4-dimethoxybenzoyl)piperidin-1-yl]methyl}-2,6-dimethoxyphenol

• ChemBase编号: 454924
• 分子式: C23H29NO6
• 平均质量: 415.47946
• 单一同位素质量: 415.19948765
• SMILES: c1(C(=O)C2CN(Cc3cc(c(c(c3)OC)O)OC)CCC2)c(cc(cc1)OC)OC
• Canonical SMILES: COc1ccc(c(c1)OC)C(=O)C1CCCN(C1)Cc1cc(OC)c(c(c1)OC)O
• InChI: InChI=1S/C23H29NO6/c1-27-17-7-8-18(19(12-17)28-2)22(25)16-6-5-9-24(14-16)13-15-10-20(29-3)23(26)21(11-15)30-4/h7-8,10-12,16,26H,5-6,9,13-14H2,1-4H3
• InChIKey: JCOITLYCNKLQLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[3-(2,4-dimethoxybenzoyl)piperidin-1-yl]methyl}-2,6-dimethoxyphenol
• IUPAC传统名: 4-{[3-(2,4-dimethoxybenzoyl)piperidin-1-yl]methyl}-2,6-dimethoxyphenol
• 别名: (2,4-dimethoxyphenyl)[1-(4-hydroxy-3,5-dimethoxybenzyl)-3-piperidinyl]methanone

理论计算性质

JChem

• Acid pKa: 9.326135
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.241443
• LogD (pH = 7.4): 2.7376845
• Log P: 2.9636493
• 摩尔折射率: 114.4794 cm^3
• 极化性: 44.35057 Å^3
• 极化表面积: 77.46 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 3.35
• LOG S: -2.8
• 极化表面积: 77.46 Å^2
• 可自由旋转的化学键: 4