2-[3-(4-methoxy-3,5-dimethylbenzoyl)piperidine-1-carbonyl]-4-methylphenol

• ChemBase编号: 469692
• 分子式: C23H27NO4
• 平均质量: 381.46478
• 单一同位素质量: 381.19400835
• SMILES: C(=O)(c1c(ccc(c1)C)O)N1CC(C(=O)c2cc(c(c(c2)C)OC)C)CCC1
• Canonical SMILES: COc1c(C)cc(cc1C)C(=O)C1CCCN(C1)C(=O)c1cc(C)ccc1O
• InChI: InChI=1S/C23H27NO4/c1-14-7-8-20(25)19(10-14)23(27)24-9-5-6-17(13-24)21(26)18-11-15(2)22(28-4)16(3)12-18/h7-8,10-12,17,25H,5-6,9,13H2,1-4H3
• InChIKey: JHSMOBKKQAVTOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(4-methoxy-3,5-dimethylbenzoyl)piperidine-1-carbonyl]-4-methylphenol
• IUPAC传统名: 2-[3-(4-methoxy-3,5-dimethylbenzoyl)piperidine-1-carbonyl]-4-methylphenol
• 别名: [1-(2-hydroxy-5-methylbenzoyl)piperidin-3-yl](4-methoxy-3,5-dimethylphenyl)methanone

理论计算性质

JChem

• Acid pKa: 8.53057
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.983121
• LogD (pH = 7.4): 4.952723
• Log P: 4.983523
• 摩尔折射率: 110.5425 cm^3
• 极化性: 41.545105 Å^3
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.82
• LOG S: -4.66
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 4