[1-(7-fluoro-3-{[(2-phenylethyl)amino]methyl}quinolin-2-yl)piperidin-3-yl]methanol

• ChemBase编号: 391265
• 分子式: C24H28FN3O
• 平均质量: 393.4970232
• 单一同位素质量: 393.22164075
• SMILES: c1(nc2c(cc1CNCCc1ccccc1)ccc(c2)F)N1CC(CO)CCC1
• Canonical SMILES: OCC1CCCN(C1)c1nc2cc(F)ccc2cc1CNCCc1ccccc1
• InChI: InChI=1S/C24H28FN3O/c25-22-9-8-20-13-21(15-26-11-10-18-5-2-1-3-6-18)24(27-23(20)14-22)28-12-4-7-19(16-28)17-29/h1-3,5-6,8-9,13-14,19,26,29H,4,7,10-12,15-17H2
• InChIKey: MUPVQIININURMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(7-fluoro-3-{[(2-phenylethyl)amino]methyl}quinolin-2-yl)piperidin-3-yl]methanol
• IUPAC传统名: [1-(7-fluoro-3-{[(2-phenylethyl)amino]methyl}quinolin-2-yl)piperidin-3-yl]methanol
• 别名: [1-(7-fluoro-3-{[(2-phenylethyl)amino]methyl}-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): 1.2290115
• LogD (pH = 7.4): 2.482834
• Log P: 4.367804
• 摩尔折射率: 115.9969 cm^3
• 极化性: 45.24683 Å^3
• 极化表面积: 48.39 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 4.53
• LOG S: -5.47
• 极化表面积: 48.39 Å^2
• 可自由旋转的化学键: 7