2,8-dimethyl-3-[4-(thian-4-yl)piperazine-1-carbonyl]quinoline

• ChemBase编号: 521415
• 分子式: C21H27N3OS
• 平均质量: 369.52358
• 单一同位素质量: 369.1874835
• SMILES: c1(C(=O)N2CCN(CC2)C2CCSCC2)c(nc2c(c1)cccc2C)C
• Canonical SMILES: O=C(c1cc2cccc(c2nc1C)C)N1CCN(CC1)C1CCSCC1
• InChI: InChI=1S/C21H27N3OS/c1-15-4-3-5-17-14-19(16(2)22-20(15)17)21(25)24-10-8-23(9-11-24)18-6-12-26-13-7-18/h3-5,14,18H,6-13H2,1-2H3
• InChIKey: FKOSCRBMUUNGBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,8-dimethyl-3-[4-(thian-4-yl)piperazine-1-carbonyl]quinoline
• IUPAC传统名: 2,8-dimethyl-3-[4-(thian-4-yl)piperazine-1-carbonyl]quinoline
• 别名: 2,8-dimethyl-3-{[4-(tetrahydro-2H-thiopyran-4-yl)piperazin-1-yl]carbonyl}quinoline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.6114711
• LogD (pH = 7.4): 2.3157551
• Log P: 2.7734642
• 摩尔折射率: 108.987 cm^3
• 极化性: 43.034103 Å^3
• 极化表面积: 36.44 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: 3
• 质子供体: 0
• Log P: 2.91
• LOG S: -4.38
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 2