3-(3,4-dimethoxybenzoyl)-1-(3,4-dimethylbenzoyl)piperidine

• ChemBase编号: 376047
• 分子式: C23H27NO4
• 平均质量: 381.46478
• 单一同位素质量: 381.19400835
• SMILES: N1(C(=O)c2cc(c(cc2)C)C)CC(C(=O)c2cc(c(cc2)OC)OC)CCC1
• Canonical SMILES: COc1cc(ccc1OC)C(=O)C1CCCN(C1)C(=O)c1ccc(c(c1)C)C
• InChI: InChI=1S/C23H27NO4/c1-15-7-8-18(12-16(15)2)23(26)24-11-5-6-19(14-24)22(25)17-9-10-20(27-3)21(13-17)28-4/h7-10,12-13,19H,5-6,11,14H2,1-4H3
• InChIKey: GXCYWJLDVOIUSJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.43586
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.9659956
• LogD (pH = 7.4): 3.9659956
• Log P: 3.9659956
• 摩尔折射率: 109.9836 cm^3
• 极化性: 41.69133 Å^3
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.8
• LOG S: -4.49
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 3