[1-({[(8-methoxyquinolin-2-yl)methyl](methyl)amino}methyl)cyclopentyl]methanol

• ChemBase编号: 606343
• 分子式: C19H26N2O2
• 平均质量: 314.42194
• 单一同位素质量: 314.19942808
• SMILES: n1c2c(OC)cccc2ccc1CN(CC1(CO)CCCC1)C
• Canonical SMILES: OCC1(CCCC1)CN(Cc1ccc2c(n1)c(OC)ccc2)C
• InChI: InChI=1S/C19H26N2O2/c1-21(13-19(14-22)10-3-4-11-19)12-16-9-8-15-6-5-7-17(23-2)18(15)20-16/h5-9,22H,3-4,10-14H2,1-2H3
• InChIKey: RMDOVGWVFSWBKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-({[(8-methoxyquinolin-2-yl)methyl](methyl)amino}methyl)cyclopentyl]methanol
• IUPAC传统名: [1-({[(8-methoxyquinolin-2-yl)methyl](methyl)amino}methyl)cyclopentyl]methanol
• 别名: (1-{[[(8-methoxyquinolin-2-yl)methyl](methyl)amino]methyl}cyclopentyl)methanol

理论计算性质

JChem

• Acid pKa: 15.071338
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.2732167
• LogD (pH = 7.4): 2.0398078
• Log P: 2.7630422
• 摩尔折射率: 91.7798 cm^3
• 极化性: 37.48762 Å^3
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.46
• LOG S: -2.59
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 6