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

• ChemBase编号: 641669
• 分子式: C21H25NO3S
• 平均质量: 371.4931
• 单一同位素质量: 371.15551467
• SMILES: c1(CN2CC(C(=O)c3c(SC)cccc3)CCC2)c(O)cccc1OC
• Canonical SMILES: COc1cccc(c1CN1CCCC(C1)C(=O)c1ccccc1SC)O
• InChI: InChI=1S/C21H25NO3S/c1-25-19-10-5-9-18(23)17(19)14-22-12-6-7-15(13-22)21(24)16-8-3-4-11-20(16)26-2/h3-5,8-11,15,23H,6-7,12-14H2,1-2H3
• InChIKey: PALAORSVCXZEFA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.880859
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5832777
• LogD (pH = 7.4): 3.3061247
• Log P: 3.6260145
• 摩尔折射率: 107.8487 cm^3
• 极化性: 41.67237 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: 4.18
• LOG S: -3.73
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 4