[4-({1-[(6-ethoxyquinolin-2-yl)methyl]pyrrolidin-3-yl}methyl)phenyl]methanol

• ChemBase编号: 828195
• 分子式: C24H28N2O2
• 平均质量: 376.49132
• 单一同位素质量: 376.21507815
• SMILES: n1c2c(cc(cc2)OCC)ccc1CN1CC(Cc2ccc(cc2)CO)CC1
• Canonical SMILES: CCOc1ccc2c(c1)ccc(n2)CN1CCC(C1)Cc1ccc(cc1)CO
• InChI: InChI=1S/C24H28N2O2/c1-2-28-23-9-10-24-21(14-23)7-8-22(25-24)16-26-12-11-20(15-26)13-18-3-5-19(17-27)6-4-18/h3-10,14,20,27H,2,11-13,15-17H2,1H3
• InChIKey: RDOYIFRVDHMGHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [4-({1-[(6-ethoxyquinolin-2-yl)methyl]pyrrolidin-3-yl}methyl)phenyl]methanol
• IUPAC传统名: [4-({1-[(6-ethoxyquinolin-2-yl)methyl]pyrrolidin-3-yl}methyl)phenyl]methanol
• 别名: [4-({1-[(6-ethoxyquinolin-2-yl)methyl]pyrrolidin-3-yl}methyl)phenyl]methanol

理论计算性质

JChem

• Acid pKa: 15.051079
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9361575
• LogD (pH = 7.4): 2.6521654
• Log P: 3.934699
• 摩尔折射率: 112.7361 cm^3
• 极化性: 45.181183 Å^3
• 极化表面积: 45.59 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: 1
• Log P: 3.52
• LOG S: -3.94
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 7