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

• ChemBase编号: 721737
• 分子式: C20H27N3O
• 平均质量: 325.44788
• 单一同位素质量: 325.2154125
• SMILES: c12c(c(cc(n1)CN1CC(N3CCCCC3)C1)O)c(ccc2C)C
• Canonical SMILES: Oc1cc(CN2CC(C2)N2CCCCC2)nc2c1c(C)ccc2C
• InChI: InChI=1S/C20H27N3O/c1-14-6-7-15(2)20-19(14)18(24)10-16(21-20)11-22-12-17(13-22)23-8-4-3-5-9-23/h6-7,10,17H,3-5,8-9,11-13H2,1-2H3,(H,21,24)
• InChIKey: QJZWFJFIEASINW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.467925
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8178057
• LogD (pH = 7.4): 2.5700166
• Log P: 3.6342993
• 摩尔折射率: 97.9254 cm^3
• 极化性: 39.29376 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: 3.0
• LOG S: -3.13
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 3