[1-(3-{[(adamantan-1-yl)amino]methyl}-7-fluoroquinolin-2-yl)piperidin-3-yl]methanol

• ChemBase编号: 379282
• 分子式: C26H34FN3O
• 平均质量: 423.5660632
• 单一同位素质量: 423.26859094
• SMILES: c1(nc2c(cc1CNC13CC4CC(C1)CC(C3)C4)ccc(c2)F)N1CC(CO)CCC1
• Canonical SMILES: OCC1CCCN(C1)c1nc2cc(F)ccc2cc1CNC12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C26H34FN3O/c27-23-4-3-21-9-22(14-28-26-11-18-6-19(12-26)8-20(7-18)13-26)25(29-24(21)10-23)30-5-1-2-17(15-30)16-31/h3-4,9-10,17-20,28,31H,1-2,5-8,11-16H2
• InChIKey: PDONXPNCTOWHKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(3-{[(adamantan-1-yl)amino]methyl}-7-fluoroquinolin-2-yl)piperidin-3-yl]methanol
• IUPAC传统名: (1-{3-[(adamantan-1-ylamino)methyl]-7-fluoroquinolin-2-yl}piperidin-3-yl)methanol
• 别名: (1-{3-[(1-adamantylamino)methyl]-7-fluoro-2-quinolinyl}-3-piperidinyl)methanol

理论计算性质

JChem

• Acid pKa: 15.430692
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2413553
• LogD (pH = 7.4): 2.1445203
• Log P: 4.446076
• 摩尔折射率: 122.2461 cm^3
• 极化性: 48.2637 Å^3
• 极化表面积: 48.39 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: 3
• 质子供体: 2
• Log P: 5.09
• LOG S: -5.59
• 极化表面积: 48.39 Å^2
• 可自由旋转的化学键: 5