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

• ChemBase编号: 727691
• 分子式: C22H27NO3S
• 平均质量: 385.51968
• 单一同位素质量: 385.17116473
• SMILES: C(=O)(c1c(SC)cccc1)C1CN(Cc2ccc(cc2)OCCO)CCC1
• Canonical SMILES: OCCOc1ccc(cc1)CN1CCCC(C1)C(=O)c1ccccc1SC
• InChI: InChI=1S/C22H27NO3S/c1-27-21-7-3-2-6-20(21)22(25)18-5-4-12-23(16-18)15-17-8-10-19(11-9-17)26-14-13-24/h2-3,6-11,18,24H,4-5,12-16H2,1H3
• InChIKey: CJECDXUNPNLIQM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.06808
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.55153
• LogD (pH = 7.4): 3.239727
• Log P: 3.6783435
• 摩尔折射率: 112.1601 cm^3
• 极化性: 43.53092 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: 3.84
• LOG S: -3.8
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 7