2,2-dimethyl-1-{4-[4-methyl-7-(methylsulfanyl)quinolin-2-yl]piperazin-1-yl}propan-1-one

• ChemBase编号: 354173
• 分子式: C20H27N3OS
• 平均质量: 357.51288
• 单一同位素质量: 357.1874835
• SMILES: c1(nc2c(c(c1)C)ccc(c2)SC)N1CCN(C(=O)C(C)(C)C)CC1
• Canonical SMILES: CSc1ccc2c(c1)nc(cc2C)N1CCN(CC1)C(=O)C(C)(C)C
• InChI: InChI=1S/C20H27N3OS/c1-14-12-18(21-17-13-15(25-5)6-7-16(14)17)22-8-10-23(11-9-22)19(24)20(2,3)4/h6-7,12-13H,8-11H2,1-5H3
• InChIKey: JZBUFQWRSMGDFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2-dimethyl-1-{4-[4-methyl-7-(methylsulfanyl)quinolin-2-yl]piperazin-1-yl}propan-1-one
• IUPAC传统名: 2,2-dimethyl-1-{4-[4-methyl-7-(methylsulfanyl)quinolin-2-yl]piperazin-1-yl}propan-1-one
• 别名: 2-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-4-methyl-7-(methylthio)quinoline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.1052713
• LogD (pH = 7.4): 4.8228455
• Log P: 4.848591
• 摩尔折射率: 106.5452 cm^3
• 极化性: 41.800735 Å^3
• 极化表面积: 36.44 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: 2
• 质子供体: 0
• Log P: 2.99
• LOG S: -4.36
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3