2-[2-({3-[4-(methylsulfanyl)benzoyl]piperidin-1-yl}methyl)phenoxy]ethan-1-ol

• ChemBase编号: 657297
• 分子式: C22H27NO3S
• 平均质量: 385.51968
• 单一同位素质量: 385.17116473
• SMILES: N1(CC(C(=O)c2ccc(SC)cc2)CCC1)Cc1c(OCCO)cccc1
• Canonical SMILES: OCCOc1ccccc1CN1CCCC(C1)C(=O)c1ccc(cc1)SC
• InChI: InChI=1S/C22H27NO3S/c1-27-20-10-8-17(9-11-20)22(25)19-6-4-12-23(16-19)15-18-5-2-3-7-21(18)26-14-13-24/h2-3,5,7-11,19,24H,4,6,12-16H2,1H3
• InChIKey: IMBYHVBLTXUFQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-({3-[4-(methylsulfanyl)benzoyl]piperidin-1-yl}methyl)phenoxy]ethan-1-ol
• IUPAC传统名: 2-[2-({3-[4-(methylsulfanyl)benzoyl]piperidin-1-yl}methyl)phenoxy]ethanol
• 别名: {1-[2-(2-hydroxyethoxy)benzyl]piperidin-3-yl}[4-(methylthio)phenyl]methanone

理论计算性质

JChem

• Acid pKa: 15.084942
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3825833
• LogD (pH = 7.4): 3.1176896
• Log P: 3.6783435
• 摩尔折射率: 112.1601 cm^3
• 极化性: 43.52722 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.51
• LOG S: -4.0
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 8