1-{3-[(3-hydroxyazetidin-1-yl)methyl]-6-methylquinolin-2-yl}piperidin-3-ol

• ChemBase编号: 609529
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: c1(c(cc2c(n1)ccc(c2)C)CN1CC(C1)O)N1CC(O)CCC1
• Canonical SMILES: OC1CCCN(C1)c1nc2ccc(cc2cc1CN1CC(C1)O)C
• InChI: InChI=1S/C19H25N3O2/c1-13-4-5-18-14(7-13)8-15(9-21-10-17(24)11-21)19(20-18)22-6-2-3-16(23)12-22/h4-5,7-8,16-17,23-24H,2-3,6,9-12H2,1H3
• InChIKey: JYCKFEKPLACTHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[(3-hydroxyazetidin-1-yl)methyl]-6-methylquinolin-2-yl}piperidin-3-ol
• IUPAC传统名: 1-{3-[(3-hydroxyazetidin-1-yl)methyl]-6-methylquinolin-2-yl}piperidin-3-ol
• 别名: 1-{3-[(3-hydroxy-1-azetidinyl)methyl]-6-methyl-2-quinolinyl}-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.528413
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.3942441
• LogD (pH = 7.4): 2.2298963
• Log P: 2.2618227
• 摩尔折射率: 95.8023 cm^3
• 极化性: 37.726234 Å^3
• 极化表面积: 59.83 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.35
• LOG S: -0.28
• 极化表面积: 59.83 Å^2
• 可自由旋转的化学键: 3