1-[4-hydroxy-4-(2-methylquinolin-6-yl)piperidin-1-yl]-2-propoxypropan-1-one

• ChemBase编号: 733697
• 分子式: C21H28N2O3
• 平均质量: 356.45862
• 单一同位素质量: 356.20999277
• SMILES: N1(C(=O)C(OCCC)C)CCC(c2cc3c(nc(cc3)C)cc2)(CC1)O
• Canonical SMILES: CCCOC(C(=O)N1CCC(CC1)(O)c1ccc2c(c1)ccc(n2)C)C
• InChI: InChI=1S/C21H28N2O3/c1-4-13-26-16(3)20(24)23-11-9-21(25,10-12-23)18-7-8-19-17(14-18)6-5-15(2)22-19/h5-8,14,16,25H,4,9-13H2,1-3H3
• InChIKey: VRANEFSWYVGMOZ-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-propoxypropan-1-one
• IUPAC传统名: 1-[4-hydroxy-4-(2-methylquinolin-6-yl)piperidin-1-yl]-2-propoxypropan-1-one
• 别名: 4-(2-methylquinolin-6-yl)-1-(2-propoxypropanoyl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.9600935
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8046683
• LogD (pH = 7.4): 1.9442462
• Log P: 1.9463631
• 摩尔折射率: 101.2185 cm^3
• 极化性: 40.750973 Å^3
• 极化表面积: 62.66 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: 2.57
• LOG S: -3.99
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 5