(3-{[1-(8-methoxy-4-methylquinolin-2-yl)pyrrolidin-3-yl]methyl}phenyl)methanol

• ChemBase编号: 461906
• 分子式: C23H26N2O2
• 平均质量: 362.46474
• 单一同位素质量: 362.19942808
• SMILES: n1c(N2CC(Cc3cc(CO)ccc3)CC2)cc(c2c1c(OC)ccc2)C
• Canonical SMILES: COc1cccc2c1nc(cc2C)N1CCC(C1)Cc1cccc(c1)CO
• InChI: InChI=1S/C23H26N2O2/c1-16-11-22(24-23-20(16)7-4-8-21(23)27-2)25-10-9-18(14-25)12-17-5-3-6-19(13-17)15-26/h3-8,11,13,18,26H,9-10,12,14-15H2,1-2H3
• InChIKey: XZGDNXJDEOSTFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (3-{[1-(8-methoxy-4-methylquinolin-2-yl)pyrrolidin-3-yl]methyl}phenyl)methanol
• IUPAC传统名: (3-{[1-(8-methoxy-4-methylquinolin-2-yl)pyrrolidin-3-yl]methyl}phenyl)methanol
• 别名: (3-{[1-(8-methoxy-4-methylquinolin-2-yl)pyrrolidin-3-yl]methyl}phenyl)methanol

理论计算性质

JChem

• Acid pKa: 15.043483
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.6898556
• LogD (pH = 7.4): 4.7698207
• Log P: 4.770945
• 摩尔折射率: 109.7503 cm^3
• 极化性: 42.85496 Å^3
• 极化表面积: 45.59 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: 1
• Log P: 2.72
• LOG S: -4.17
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 5