1-[4-({3-[4-(methylsulfanyl)benzoyl]piperidin-1-yl}sulfonyl)phenyl]ethan-1-one

• ChemBase编号: 321186
• 分子式: C21H23NO4S2
• 平均质量: 417.54162
• 单一同位素质量: 417.10685022
• SMILES: S(=O)(=O)(N1CC(C(=O)c2ccc(SC)cc2)CCC1)c1ccc(C(=O)C)cc1
• Canonical SMILES: CSc1ccc(cc1)C(=O)C1CCCN(C1)S(=O)(=O)c1ccc(cc1)C(=O)C
• InChI: InChI=1S/C21H23NO4S2/c1-15(23)16-7-11-20(12-8-16)28(25,26)22-13-3-4-18(14-22)21(24)17-5-9-19(27-2)10-6-17/h5-12,18H,3-4,13-14H2,1-2H3
• InChIKey: MPMIVLJIODUEGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-({3-[4-(methylsulfanyl)benzoyl]piperidin-1-yl}sulfonyl)phenyl]ethan-1-one
• IUPAC传统名: 1-(4-{3-[4-(methylsulfanyl)benzoyl]piperidin-1-ylsulfonyl}phenyl)ethanone
• 别名: 1-[4-({3-[4-(methylthio)benzoyl]-1-piperidinyl}sulfonyl)phenyl]ethanone

理论计算性质

JChem

• Acid pKa: 15.57112
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.1957505
• LogD (pH = 7.4): 3.1957505
• Log P: 3.1957505
• 摩尔折射率: 113.216 cm^3
• 极化性: 44.192604 Å^3
• 极化表面积: 71.52 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.75
• LOG S: -3.9
• 极化表面积: 71.52 Å^2
• 可自由旋转的化学键: 4