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

• ChemBase编号: 708928
• 分子式: C23H29NO5
• 平均质量: 399.48006
• 单一同位素质量: 399.20457303
• SMILES: c1(C(=O)C2CN(Cc3c(ccc(c3)OC)OC)CCC2)c(cc(cc1)OC)OC
• Canonical SMILES: COc1ccc(c(c1)OC)C(=O)C1CCCN(C1)Cc1cc(OC)ccc1OC
• InChI: InChI=1S/C23H29NO5/c1-26-18-8-10-21(28-3)17(12-18)15-24-11-5-6-16(14-24)23(25)20-9-7-19(27-2)13-22(20)29-4/h7-10,12-13,16H,5-6,11,14-15H2,1-4H3
• InChIKey: DJZFXLIBNGLPRC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.208578
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.479312
• LogD (pH = 7.4): 3.018145
• Log P: 3.2672148
• 摩尔折射率: 112.4985 cm^3
• 极化性: 43.730972 Å^3
• 极化表面积: 57.23 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: 6
• 质子供体: 0
• Log P: 4.39
• LOG S: -2.39
• 极化表面积: 57.23 Å^2
• 可自由旋转的化学键: 4