methyl 2-({3-[4-(methylsulfanyl)benzoyl]piperidin-1-yl}sulfonyl)benzoate

• ChemBase编号: 500621
• 分子式: C21H23NO5S2
• 平均质量: 433.54102
• 单一同位素质量: 433.10176484
• SMILES: S(=O)(=O)(N1CC(C(=O)c2ccc(SC)cc2)CCC1)c1c(C(=O)OC)cccc1
• Canonical SMILES: COC(=O)c1ccccc1S(=O)(=O)N1CCCC(C1)C(=O)c1ccc(cc1)SC
• InChI: InChI=1S/C21H23NO5S2/c1-27-21(24)18-7-3-4-8-19(18)29(25,26)22-13-5-6-16(14-22)20(23)15-9-11-17(28-2)12-10-15/h3-4,7-12,16H,5-6,13-14H2,1-2H3
• InChIKey: MUYQWIWORDJTHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-({3-[4-(methylsulfanyl)benzoyl]piperidin-1-yl}sulfonyl)benzoate
• IUPAC传统名: methyl 2-{3-[4-(methylsulfanyl)benzoyl]piperidin-1-ylsulfonyl}benzoate
• 别名: methyl 2-({3-[4-(methylthio)benzoyl]-1-piperidinyl}sulfonyl)benzoate

理论计算性质

JChem

• Acid pKa: 16.240742
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.6415799
• LogD (pH = 7.4): 3.6415799
• Log P: 3.6415799
• 摩尔折射率: 114.8385 cm^3
• 极化性: 44.898186 Å^3
• 极化表面积: 80.75 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: 6
• 质子供体: 0
• Log P: 4.15
• LOG S: -4.75
• 极化表面积: 80.75 Å^2
• 可自由旋转的化学键: 4