3-(2,4-dimethoxybenzoyl)-1-[(2,4,5-trimethoxyphenyl)methyl]piperidine

• ChemBase编号: 826695
• 分子式: C24H31NO6
• 平均质量: 429.50604
• 单一同位素质量: 429.21513772
• SMILES: c1(C(=O)C2CN(Cc3c(cc(c(c3)OC)OC)OC)CCC2)c(cc(cc1)OC)OC
• Canonical SMILES: COc1ccc(c(c1)OC)C(=O)C1CCCN(C1)Cc1cc(OC)c(cc1OC)OC
• InChI: InChI=1S/C24H31NO6/c1-27-18-8-9-19(21(12-18)29-3)24(26)16-7-6-10-25(14-16)15-17-11-22(30-4)23(31-5)13-20(17)28-2/h8-9,11-13,16H,6-7,10,14-15H2,1-5H3
• InChIKey: DTJFMMFCJDFVRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,4-dimethoxybenzoyl)-1-[(2,4,5-trimethoxyphenyl)methyl]piperidine
• IUPAC传统名: 3-(2,4-dimethoxybenzoyl)-1-[(2,4,5-trimethoxyphenyl)methyl]piperidine
• 别名: (2,4-dimethoxyphenyl)[1-(2,4,5-trimethoxybenzyl)-3-piperidinyl]methanone

理论计算性质

JChem

• Acid pKa: 16.208578
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.5571593
• LogD (pH = 7.4): 2.9507837
• Log P: 3.1095433
• 摩尔折射率: 118.9617 cm^3
• 极化性: 46.257706 Å^3
• 极化表面积: 66.46 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 4.03
• LOG S: -2.38
• 极化表面积: 66.46 Å^2
• 可自由旋转的化学键: 4