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

• ChemBase编号: 319662
• 分子式: C23H24N2O2S
• 平均质量: 392.51386
• 单一同位素质量: 392.15584902
• SMILES: n1c(cc(c2c1cccc2)O)CN1CC(C(=O)c2ccc(SC)cc2)CCC1
• Canonical SMILES: CSc1ccc(cc1)C(=O)C1CCCN(C1)Cc1cc(O)c2c(n1)cccc2
• InChI: InChI=1S/C23H24N2O2S/c1-28-19-10-8-16(9-11-19)23(27)17-5-4-12-25(14-17)15-18-13-22(26)20-6-2-3-7-21(20)24-18/h2-3,6-11,13,17H,4-5,12,14-15H2,1H3,(H,24,26)
• InChIKey: UAQRBLVODDQTHV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.027597
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.154847
• LogD (pH = 7.4): 4.361561
• Log P: 4.461678
• 摩尔折射率: 114.7846 cm^3
• 极化性: 45.804367 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: -4.64
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 4