5,8-dimethyl-2-{[3-(pyridin-2-yl)azetidin-1-yl]methyl}quinolin-4-ol

• ChemBase编号: 653527
• 分子式: C20H21N3O
• 平均质量: 319.40024
• 单一同位素质量: 319.16846231
• SMILES: c12c(c(cc(n1)CN1CC(C1)c1ncccc1)O)c(ccc2C)C
• Canonical SMILES: Cc1ccc(c2c1nc(CN1CC(C1)c1ccccn1)cc2O)C
• InChI: InChI=1S/C20H21N3O/c1-13-6-7-14(2)20-19(13)18(24)9-16(22-20)12-23-10-15(11-23)17-5-3-4-8-21-17/h3-9,15H,10-12H2,1-2H3,(H,22,24)
• InChIKey: DFJQRHMSKZKSPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,8-dimethyl-2-{[3-(pyridin-2-yl)azetidin-1-yl]methyl}quinolin-4-ol
• IUPAC传统名: 5,8-dimethyl-2-{[3-(pyridin-2-yl)azetidin-1-yl]methyl}quinolin-4-ol
• 别名: 5,8-dimethyl-2-[(3-pyridin-2-ylazetidin-1-yl)methyl]quinolin-4-ol

理论计算性质

JChem

• Acid pKa: 10.356207
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4115644
• LogD (pH = 7.4): 3.4260976
• Log P: 3.483124
• 摩尔折射率: 94.7839 cm^3
• 极化性: 37.901325 Å^3
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.93
• LOG S: -1.72
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 3