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

• ChemBase编号: 787875
• 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(Cc2cc(c(cc2)OC)O)CCC1
• Canonical SMILES: COc1ccc(cc1O)CN1CCCC(C1)C(=O)c1ccccc1SC
• InChI: InChI=1S/C21H25NO3S/c1-25-19-10-9-15(12-18(19)23)13-22-11-5-6-16(14-22)21(24)17-7-3-4-8-20(17)26-2/h3-4,7-10,12,16,23H,5-6,11,13-14H2,1-2H3
• InChIKey: ZZUJUIBYOHKEAV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.852952
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4368558
• LogD (pH = 7.4): 3.8787951
• Log P: 4.0648804
• 摩尔折射率: 107.8487 cm^3
• 极化性: 41.673412 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: -3.68
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 4