2-methoxy-6-({3-[2-(methylsulfanyl)benzoyl]piperidin-1-yl}methyl)phenol

• ChemBase编号: 378511
• 分子式: C21H25NO3S
• 平均质量: 371.4931
• 单一同位素质量: 371.15551467
• SMILES: C(=O)(c1c(SC)cccc1)C1CN(Cc2c(c(OC)ccc2)O)CCC1
• Canonical SMILES: COc1cccc(c1O)CN1CCCC(C1)C(=O)c1ccccc1SC
• InChI: InChI=1S/C21H25NO3S/c1-25-18-10-5-7-16(21(18)24)14-22-12-6-8-15(13-22)20(23)17-9-3-4-11-19(17)26-2/h3-5,7,9-11,15,24H,6,8,12-14H2,1-2H3
• InChIKey: CQKROLADHYXHMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-6-({3-[2-(methylsulfanyl)benzoyl]piperidin-1-yl}methyl)phenol
• IUPAC传统名: 2-methoxy-6-({3-[2-(methylsulfanyl)benzoyl]piperidin-1-yl}methyl)phenol
• 别名: [1-(2-hydroxy-3-methoxybenzyl)-3-piperidinyl][2-(methylthio)phenyl]methanone

理论计算性质

JChem

• Acid pKa: 9.2842455
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4400504
• LogD (pH = 7.4): 3.1998715
• Log P: 3.7624824
• 摩尔折射率: 107.8487 cm^3
• 极化性: 41.67365 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.93
• LOG S: -3.71
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 4