1-[4-hydroxy-4-(2-methylquinolin-6-yl)piperidin-1-yl]-3-(methylsulfanyl)propan-1-one

• ChemBase编号: 409687
• 分子式: C19H24N2O2S
• 平均质量: 344.47106
• 单一同位素质量: 344.15584902
• SMILES: N1(C(=O)CCSC)CCC(c2cc3c(nc(cc3)C)cc2)(CC1)O
• Canonical SMILES: CSCCC(=O)N1CCC(CC1)(O)c1ccc2c(c1)ccc(n2)C
• InChI: InChI=1S/C19H24N2O2S/c1-14-3-4-15-13-16(5-6-17(15)20-14)19(23)8-10-21(11-9-19)18(22)7-12-24-2/h3-6,13,23H,7-12H2,1-2H3
• InChIKey: IASKKRKYDPYBNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-hydroxy-4-(2-methylquinolin-6-yl)piperidin-1-yl]-3-(methylsulfanyl)propan-1-one
• IUPAC传统名: 1-[4-hydroxy-4-(2-methylquinolin-6-yl)piperidin-1-yl]-3-(methylsulfanyl)propan-1-one
• 别名: 4-(2-methylquinolin-6-yl)-1-[3-(methylthio)propanoyl]piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.960097
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5888385
• LogD (pH = 7.4): 1.7284163
• Log P: 1.7305334
• 摩尔折射率: 98.0798 cm^3
• 极化性: 39.441696 Å^3
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.18
• LOG S: -3.57
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 4