2-{[3-(4-methoxy-3,5-dimethylbenzoyl)piperidin-1-yl]methyl}phenol

• ChemBase编号: 505301
• 分子式: C22H27NO3
• 平均质量: 353.45468
• 单一同位素质量: 353.19909373
• SMILES: c1(C(=O)C2CN(Cc3c(O)cccc3)CCC2)cc(c(c(c1)C)OC)C
• Canonical SMILES: COc1c(C)cc(cc1C)C(=O)C1CCCN(C1)Cc1ccccc1O
• InChI: InChI=1S/C22H27NO3/c1-15-11-19(12-16(2)22(15)26-3)21(25)18-8-6-10-23(14-18)13-17-7-4-5-9-20(17)24/h4-5,7,9,11-12,18,24H,6,8,10,13-14H2,1-3H3
• InChIKey: CRUJRDAYYBTVOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[3-(4-methoxy-3,5-dimethylbenzoyl)piperidin-1-yl]methyl}phenol
• IUPAC传统名: 2-{[3-(4-methoxy-3,5-dimethylbenzoyl)piperidin-1-yl]methyl}phenol
• 别名: [1-(2-hydroxybenzyl)-3-piperidinyl](4-methoxy-3,5-dimethylphenyl)methanone

理论计算性质

JChem

• Acid pKa: 8.224849
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3566322
• LogD (pH = 7.4): 2.9764783
• Log P: 3.6662836
• 摩尔折射率: 105.1722 cm^3
• 极化性: 40.317432 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: 4.63
• LOG S: -4.01
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 4