1-[4-hydroxy-4-(2-methylquinolin-6-yl)piperidin-1-yl]-2-(propan-2-ylsulfanyl)ethan-1-one

• ChemBase编号: 448108
• 分子式: C20H26N2O2S
• 平均质量: 358.49764
• 单一同位素质量: 358.17149908
• SMILES: N1(C(=O)CSC(C)C)CCC(c2cc3c(nc(cc3)C)cc2)(CC1)O
• Canonical SMILES: CC(SCC(=O)N1CCC(CC1)(O)c1ccc2c(c1)ccc(n2)C)C
• InChI: InChI=1S/C20H26N2O2S/c1-14(2)25-13-19(23)22-10-8-20(24,9-11-22)17-6-7-18-16(12-17)5-4-15(3)21-18/h4-7,12,14,24H,8-11,13H2,1-3H3
• InChIKey: OFOSPGUOCVAOCT-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]-2-(propan-2-ylsulfanyl)ethan-1-one
• IUPAC传统名: 1-[4-hydroxy-4-(2-methylquinolin-6-yl)piperidin-1-yl]-2-(isopropylsulfanyl)ethanone
• 别名: 1-[(isopropylthio)acetyl]-4-(2-methylquinolin-6-yl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.960095
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.710097
• LogD (pH = 7.4): 1.8496747
• Log P: 1.8517917
• 摩尔折射率: 102.7446 cm^3
• 极化性: 41.291298 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: 2.84
• LOG S: -4.24
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 4