3-(3,4-dimethoxybenzoyl)-1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperidine

• ChemBase编号: 317098
• 分子式: C24H31NO4
• 平均质量: 397.50724
• 单一同位素质量: 397.22530848
• SMILES: C(=O)(C1CN(Cc2c(c(c(cc2)OC)C)C)CCC1)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1ccc(cc1OC)C(=O)C1CCCN(C1)Cc1ccc(c(c1C)C)OC
• InChI: InChI=1S/C24H31NO4/c1-16-17(2)21(27-3)10-9-19(16)14-25-12-6-7-20(15-25)24(26)18-8-11-22(28-4)23(13-18)29-5/h8-11,13,20H,6-7,12,14-15H2,1-5H3
• InChIKey: CVWWTOKUWBPMCK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.54042
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7368231
• LogD (pH = 7.4): 3.5087492
• Log P: 4.451729
• 摩尔折射率: 116.1177 cm^3
• 极化性: 44.74379 Å^3
• 极化表面积: 48.0 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: 5
• 质子供体: 0
• Log P: 4.85
• LOG S: -3.26
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 4