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

• ChemBase编号: 697741
• 分子式: C22H27NO3S
• 平均质量: 385.51968
• 单一同位素质量: 385.17116473
• SMILES: C1(C(=O)c2ccc(SC)cc2)CN(Cc2cc(OCCO)ccc2)CCC1
• Canonical SMILES: OCCOc1cccc(c1)CN1CCCC(C1)C(=O)c1ccc(cc1)SC
• InChI: InChI=1S/C22H27NO3S/c1-27-21-9-7-18(8-10-21)22(25)19-5-3-11-23(16-19)15-17-4-2-6-20(14-17)26-13-12-24/h2,4,6-10,14,19,24H,3,5,11-13,15-16H2,1H3
• InChIKey: ZKQZYWGQMZATSG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.084962
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2089959
• LogD (pH = 7.4): 2.9733992
• Log P: 3.6783435
• 摩尔折射率: 112.1601 cm^3
• 极化性: 43.527008 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: -4.01
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 7