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

• ChemBase编号: 601949
• 分子式: C23H24N2O2S
• 平均质量: 392.51386
• 单一同位素质量: 392.15584902
• SMILES: C(=O)(c1c(SC)cccc1)C1CN(Cc2nc3c(c(c2)O)cccc3)CCC1
• Canonical SMILES: CSc1ccccc1C(=O)C1CCCN(C1)Cc1cc(O)c2c(n1)cccc2
• InChI: InChI=1S/C23H24N2O2S/c1-28-22-11-5-3-9-19(22)23(27)16-7-6-12-25(14-16)15-17-13-21(26)18-8-2-4-10-20(18)24-17/h2-5,8-11,13,16H,6-7,12,14-15H2,1H3,(H,24,26)
• InChIKey: ONIBPRJWWZXPDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({3-[2-(methylsulfanyl)benzoyl]piperidin-1-yl}methyl)quinolin-4-ol
• IUPAC传统名: 2-({3-[2-(methylsulfanyl)benzoyl]piperidin-1-yl}methyl)quinolin-4-ol
• 别名: {1-[(4-hydroxy-2-quinolinyl)methyl]-3-piperidinyl}[2-(methylthio)phenyl]methanone

理论计算性质

JChem

• Acid pKa: 10.0243435
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4460003
• LogD (pH = 7.4): 4.4098067
• Log P: 4.461678
• 摩尔折射率: 114.7846 cm^3
• 极化性: 45.808395 Å^3
• 极化表面积: 53.43 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: 4
• 质子供体: 1
• Log P: 4.97
• LOG S: -4.44
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 4