6-methyl-2-{[4-(oxolan-2-ylmethyl)piperazin-1-yl]methyl}quinolin-4-ol

• ChemBase编号: 864764
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: c12c(nc(cc1O)CN1CCN(CC3OCCC3)CC1)ccc(c2)C
• Canonical SMILES: Cc1ccc2c(c1)c(O)cc(n2)CN1CCN(CC1)CC1CCCO1
• InChI: InChI=1S/C20H27N3O2/c1-15-4-5-19-18(11-15)20(24)12-16(21-19)13-22-6-8-23(9-7-22)14-17-3-2-10-25-17/h4-5,11-12,17H,2-3,6-10,13-14H2,1H3,(H,21,24)
• InChIKey: BZQFCDGUYGAAOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-2-{[4-(oxolan-2-ylmethyl)piperazin-1-yl]methyl}quinolin-4-ol
• IUPAC传统名: 6-methyl-2-{[4-(oxolan-2-ylmethyl)piperazin-1-yl]methyl}quinolin-4-ol
• 别名: 6-methyl-2-{[4-(tetrahydrofuran-2-ylmethyl)piperazin-1-yl]methyl}quinolin-4-ol

理论计算性质

JChem

• Acid pKa: 10.288375
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.27008006
• LogD (pH = 7.4): 2.00777
• Log P: 2.6293337
• 摩尔折射率: 99.3267 cm^3
• 极化性: 40.0324 Å^3
• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.62
• LOG S: -2.06
• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 4