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

• ChemBase编号: 863478
• 分子式: C20H27N3OS
• 平均质量: 357.51288
• 单一同位素质量: 357.1874835
• SMILES: c12c(nc(cc1O)CN1CCN(C3CCSCC3)CC1)ccc(c2)C
• Canonical SMILES: Cc1ccc2c(c1)c(O)cc(n2)CN1CCN(CC1)C1CCSCC1
• InChI: InChI=1S/C20H27N3OS/c1-15-2-3-19-18(12-15)20(24)13-16(21-19)14-22-6-8-23(9-7-22)17-4-10-25-11-5-17/h2-3,12-13,17H,4-11,14H2,1H3,(H,21,24)
• InChIKey: QRECDSBTULTZDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-2-{[4-(thian-4-yl)piperazin-1-yl]methyl}quinolin-4-ol
• IUPAC传统名: 6-methyl-2-{[4-(thian-4-yl)piperazin-1-yl]methyl}quinolin-4-ol
• 别名: 6-methyl-2-{[4-(tetrahydro-2H-thiopyran-4-yl)piperazin-1-yl]methyl}quinolin-4-ol

理论计算性质

JChem

• 极化性: 42.42167 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
• Acid pKa: 10.493519
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.03740386
• LogD (pH = 7.4): 1.7297736
• Log P: 3.063405
• 摩尔折射率: 105.5251 cm^3

Provided by Chembridge

• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 1
• Log P: 2.7
• LOG S: -3.1