5-{[4-(thian-4-yl)piperazin-1-yl]methyl}quinoline

• ChemBase编号: 476674
• 分子式: C19H25N3S
• 平均质量: 327.4869
• 单一同位素质量: 327.17691882
• SMILES: N1(C2CCSCC2)CCN(Cc2c3c(nccc3)ccc2)CC1
• Canonical SMILES: S1CCC(CC1)N1CCN(CC1)Cc1cccc2c1cccn2
• InChI: InChI=1S/C19H25N3S/c1-3-16(18-4-2-8-20-19(18)5-1)15-21-9-11-22(12-10-21)17-6-13-23-14-7-17/h1-5,8,17H,6-7,9-15H2
• InChIKey: NVLIQWFRRBIPGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[4-(thian-4-yl)piperazin-1-yl]methyl}quinoline
• IUPAC传统名: 5-{[4-(thian-4-yl)piperazin-1-yl]methyl}quinoline
• 别名: 5-{[4-(tetrahydro-2H-thiopyran-4-yl)piperazin-1-yl]methyl}quinoline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.487205
• LogD (pH = 7.4): 1.0537956
• Log P: 2.772077
• 摩尔折射率: 99.0252 cm^3
• 极化性: 40.099243 Å^3
• 极化表面积: 19.37 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: 3
• 质子供体: 0
• Log P: 1.88
• LOG S: -2.19
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 3