3,7-dimethyl-2-[4-(thian-4-yl)piperazin-1-yl]quinoline

• ChemBase编号: 352794
• 分子式: C20H27N3S
• 平均质量: 341.51348
• 单一同位素质量: 341.19256888
• SMILES: c1(nc2c(cc1C)ccc(c2)C)N1CCN(CC1)C1CCSCC1
• Canonical SMILES: Cc1cc2ccc(cc2nc1N1CCN(CC1)C1CCSCC1)C
• InChI: InChI=1S/C20H27N3S/c1-15-3-4-17-14-16(2)20(21-19(17)13-15)23-9-7-22(8-10-23)18-5-11-24-12-6-18/h3-4,13-14,18H,5-12H2,1-2H3
• InChIKey: IARNTPGDGZSFGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,7-dimethyl-2-[4-(thian-4-yl)piperazin-1-yl]quinoline
• IUPAC传统名: 3,7-dimethyl-2-[4-(thian-4-yl)piperazin-1-yl]quinoline
• 别名: 3,7-dimethyl-2-[4-(tetrahydro-2H-thiopyran-4-yl)piperazin-1-yl]quinoline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3956658
• LogD (pH = 7.4): 3.3993561
• Log P: 4.5600243
• 摩尔折射率: 105.307 cm^3
• 极化性: 41.37371 Å^3
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.38
• LOG S: -3.57
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 2