2,6-dimethyl-4-[4-(thian-4-yl)piperazine-1-carbonyl]quinoline

• ChemBase编号: 478381
• 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)c2c(nc(c1)C)ccc(c2)C
• Canonical SMILES: O=C(c1cc(C)nc2c1cc(C)cc2)N1CCN(CC1)C1CCSCC1
• InChI: InChI=1S/C21H27N3OS/c1-15-3-4-20-18(13-15)19(14-16(2)22-20)21(25)24-9-7-23(8-10-24)17-5-11-26-12-6-17/h3-4,13-14,17H,5-12H2,1-2H3
• InChIKey: PPLHZXCUSNCGBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dimethyl-4-[4-(thian-4-yl)piperazine-1-carbonyl]quinoline
• IUPAC传统名: 2,6-dimethyl-4-[4-(thian-4-yl)piperazine-1-carbonyl]quinoline
• 别名: 2,6-dimethyl-4-{[4-(tetrahydro-2H-thiopyran-4-yl)-1-piperazinyl]carbonyl}quinoline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.44857734
• LogD (pH = 7.4): 2.193127
• Log P: 2.7734642
• 摩尔折射率: 108.987 cm^3
• 极化性: 43.034245 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: 2.46
• LOG S: -4.0
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 2