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

• ChemBase编号: 636374
• 分子式: C21H25NO3S
• 平均质量: 371.4931
• 单一同位素质量: 371.15551467
• SMILES: C1(C(=O)c2ccc(SC)cc2)CN(Cc2cc(c(cc2)OC)O)CCC1
• Canonical SMILES: CSc1ccc(cc1)C(=O)C1CCCN(C1)Cc1ccc(c(c1)O)OC
• InChI: InChI=1S/C21H25NO3S/c1-25-20-10-5-15(12-19(20)23)13-22-11-3-4-17(14-22)21(24)16-6-8-18(26-2)9-7-16/h5-10,12,17,23H,3-4,11,13-14H2,1-2H3
• InChIKey: YQOPTZRHWNBJEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-5-({3-[4-(methylsulfanyl)benzoyl]piperidin-1-yl}methyl)phenol
• IUPAC传统名: 2-methoxy-5-({3-[4-(methylsulfanyl)benzoyl]piperidin-1-yl}methyl)phenol
• 别名: [1-(3-hydroxy-4-methoxybenzyl)-3-piperidinyl][4-(methylthio)phenyl]methanone

理论计算性质

JChem

• Acid pKa: 9.854351
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1102936
• LogD (pH = 7.4): 3.7299337
• Log P: 4.0648804
• 摩尔折射率: 107.8487 cm^3
• 极化性: 41.66948 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: 3.98
• LOG S: -3.89
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 4