{7-methyl-2-[3-(pyridin-4-yl)azetidin-1-yl]quinolin-3-yl}methanol

• ChemBase编号: 544902
• 分子式: C19H19N3O
• 平均质量: 305.37366
• 单一同位素质量: 305.15281224
• SMILES: N1(c2nc3c(cc2CO)ccc(c3)C)CC(C1)c1ccncc1
• Canonical SMILES: OCc1cc2ccc(cc2nc1N1CC(C1)c1ccncc1)C
• InChI: InChI=1S/C19H19N3O/c1-13-2-3-15-9-16(12-23)19(21-18(15)8-13)22-10-17(11-22)14-4-6-20-7-5-14/h2-9,17,23H,10-12H2,1H3
• InChIKey: QMSZKEUMHSOYLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {7-methyl-2-[3-(pyridin-4-yl)azetidin-1-yl]quinolin-3-yl}methanol
• IUPAC传统名: {7-methyl-2-[3-(pyridin-4-yl)azetidin-1-yl]quinolin-3-yl}methanol
• 别名: {7-methyl-2-[3-(4-pyridinyl)-1-azetidinyl]-3-quinolinyl}methanol

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 14.679119
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2220347
• LogD (pH = 7.4): 2.8499787
• Log P: 2.8633633
• 摩尔折射率: 91.8294 cm^3
• 极化性: 35.738667 Å^3
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 3

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.47
• LOG S: -0.53
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 3