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

• ChemBase编号: 389229
• 分子式: C24H28FN3O2
• 平均质量: 409.4964232
• 单一同位素质量: 409.21655537
• SMILES: c1(nc2c(cc1CNCc1c(F)cccc1)ccc(c2)OC)N1CC(CO)CCC1
• Canonical SMILES: OCC1CCCN(C1)c1nc2cc(OC)ccc2cc1CNCc1ccccc1F
• InChI: InChI=1S/C24H28FN3O2/c1-30-21-9-8-18-11-20(14-26-13-19-6-2-3-7-22(19)25)24(27-23(18)12-21)28-10-4-5-17(15-28)16-29/h2-3,6-9,11-12,17,26,29H,4-5,10,13-16H2,1H3
• InChIKey: XILQXIXJPVFADR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[3-({[(2-fluorophenyl)methyl]amino}methyl)-7-methoxyquinolin-2-yl]piperidin-3-yl}methanol
• IUPAC传统名: {1-[3-({[(2-fluorophenyl)methyl]amino}methyl)-7-methoxyquinolin-2-yl]piperidin-3-yl}methanol
• 别名: [1-(3-{[(2-fluorobenzyl)amino]methyl}-7-methoxy-2-quinolinyl)-3-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.430691
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.5666436
• LogD (pH = 7.4): 3.316078
• Log P: 3.9214716
• 摩尔折射率: 117.7051 cm^3
• 极化性: 45.980232 Å^3
• 极化表面积: 57.62 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: 4
• 质子供体: 2
• Log P: 3.82
• LOG S: -4.63
• 极化表面积: 57.62 Å^2
• 可自由旋转的化学键: 6