2,8-dimethyl-3-[3-(pyridin-4-yl)azetidine-1-carbonyl]quinoline

• ChemBase编号: 352256
• 分子式: C20H19N3O
• 平均质量: 317.38436
• 单一同位素质量: 317.15281224
• SMILES: N1(C(=O)c2c(nc3c(c2)cccc3C)C)CC(C1)c1ccncc1
• Canonical SMILES: O=C(c1cc2cccc(c2nc1C)C)N1CC(C1)c1ccncc1
• InChI: InChI=1S/C20H19N3O/c1-13-4-3-5-16-10-18(14(2)22-19(13)16)20(24)23-11-17(12-23)15-6-8-21-9-7-15/h3-10,17H,11-12H2,1-2H3
• InChIKey: YQJFUTKYQUCJSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,8-dimethyl-3-[3-(pyridin-4-yl)azetidine-1-carbonyl]quinoline
• IUPAC传统名: 2,8-dimethyl-3-[3-(pyridin-4-yl)azetidine-1-carbonyl]quinoline
• 别名: 2,8-dimethyl-3-{[3-(4-pyridinyl)-1-azetidinyl]carbonyl}quinoline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2314937
• LogD (pH = 7.4): 2.3557227
• Log P: 2.3575745
• 摩尔折射率: 93.7347 cm^3
• 极化性: 36.822357 Å^3
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.95
• LOG S: -1.88
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 2