6-methyl-2-{[3-(2-methylpiperidin-1-yl)azetidin-1-yl]methyl}quinolin-4-ol

• ChemBase编号: 464894
• 分子式: C20H27N3O
• 平均质量: 325.44788
• 单一同位素质量: 325.2154125
• SMILES: C1(N2C(C)CCCC2)CN(C1)Cc1nc2c(c(c1)O)cc(cc2)C
• Canonical SMILES: Cc1ccc2c(c1)c(O)cc(n2)CN1CC(C1)N1CCCCC1C
• InChI: InChI=1S/C20H27N3O/c1-14-6-7-19-18(9-14)20(24)10-16(21-19)11-22-12-17(13-22)23-8-4-3-5-15(23)2/h6-7,9-10,15,17H,3-5,8,11-13H2,1-2H3,(H,21,24)
• InChIKey: ZZNBGDNTYVMBLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-2-{[3-(2-methylpiperidin-1-yl)azetidin-1-yl]methyl}quinolin-4-ol
• IUPAC传统名: 6-methyl-2-{[3-(2-methylpiperidin-1-yl)azetidin-1-yl]methyl}quinolin-4-ol
• 别名: 6-methyl-2-{[3-(2-methylpiperidin-1-yl)azetidin-1-yl]methyl}quinolin-4-ol

理论计算性质

JChem

• Acid pKa: 10.477052
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5354545
• LogD (pH = 7.4): 2.2374659
• Log P: 3.537453
• 摩尔折射率: 97.303 cm^3
• 极化性: 39.373634 Å^3
• 极化表面积: 39.6 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: 3.03
• LOG S: -3.15
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 3