4-{[3-(3-methoxybenzoyl)piperidin-1-yl]methyl}-2,6-dimethylphenol

• ChemBase编号: 692641
• 分子式: C22H27NO3
• 平均质量: 353.45468
• 单一同位素质量: 353.19909373
• SMILES: C(=O)(C1CN(Cc2cc(c(c(c2)C)O)C)CCC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)C(=O)C1CCCN(C1)Cc1cc(C)c(c(c1)C)O
• InChI: InChI=1S/C22H27NO3/c1-15-10-17(11-16(2)21(15)24)13-23-9-5-7-19(14-23)22(25)18-6-4-8-20(12-18)26-3/h4,6,8,10-12,19,24H,5,7,9,13-14H2,1-3H3
• InChIKey: UZKLZDBSYPDQGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[3-(3-methoxybenzoyl)piperidin-1-yl]methyl}-2,6-dimethylphenol
• IUPAC传统名: 4-{[3-(3-methoxybenzoyl)piperidin-1-yl]methyl}-2,6-dimethylphenol
• 别名: [1-(4-hydroxy-3,5-dimethylbenzyl)-3-piperidinyl](3-methoxyphenyl)methanone

理论计算性质

JChem

• Acid pKa: 10.214336
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8092353
• LogD (pH = 7.4): 3.582559
• Log P: 4.3706617
• 摩尔折射率: 105.1722 cm^3
• 极化性: 40.317486 Å^3
• 极化表面积: 49.77 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: 1
• Log P: 4.58
• LOG S: -3.94
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 4