2,6-dimethoxy-4-{[3-(4-methoxy-3,5-dimethylbenzoyl)piperidin-1-yl]methyl}phenol

• ChemBase编号: 320333
• 分子式: C24H31NO5
• 平均质量: 413.50664
• 单一同位素质量: 413.2202231
• SMILES: c1(C(=O)C2CN(Cc3cc(c(c(c3)OC)O)OC)CCC2)cc(c(c(c1)C)OC)C
• Canonical SMILES: COc1c(C)cc(cc1C)C(=O)C1CCCN(C1)Cc1cc(OC)c(c(c1)OC)O
• InChI: InChI=1S/C24H31NO5/c1-15-9-19(10-16(2)24(15)30-5)22(26)18-7-6-8-25(14-18)13-17-11-20(28-3)23(27)21(12-17)29-4/h9-12,18,27H,6-8,13-14H2,1-5H3
• InChIKey: FODDLPYZRMUQHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dimethoxy-4-{[3-(4-methoxy-3,5-dimethylbenzoyl)piperidin-1-yl]methyl}phenol
• IUPAC传统名: 2,6-dimethoxy-4-{[3-(4-methoxy-3,5-dimethylbenzoyl)piperidin-1-yl]methyl}phenol
• 别名: [1-(4-hydroxy-3,5-dimethoxybenzyl)-3-piperidinyl](4-methoxy-3,5-dimethylphenyl)methanone

理论计算性质

JChem

• Acid pKa: 9.339012
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.1659036
• LogD (pH = 7.4): 3.7899883
• Log P: 4.0038357
• 摩尔折射率: 118.0986 cm^3
• 极化性: 45.350193 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: 4.32
• LOG S: -3.97
• 极化表面积: 68.23 Å^2
• 可自由旋转的化学键: 4