4-methyl-7-(methylsulfanyl)-2-{3-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidin-1-yl}quinoline

• ChemBase编号: 703690
• 分子式: C22H28N4S
• 平均质量: 380.54952
• 单一同位素质量: 380.20346792
• SMILES: c1(n(ccn1)C(C)C)C1CN(c2nc3c(c(c2)C)ccc(c3)SC)CCC1
• Canonical SMILES: CSc1ccc2c(c1)nc(cc2C)N1CCCC(C1)c1nccn1C(C)C
• InChI: InChI=1S/C22H28N4S/c1-15(2)26-11-9-23-22(26)17-6-5-10-25(14-17)21-12-16(3)19-8-7-18(27-4)13-20(19)24-21/h7-9,11-13,15,17H,5-6,10,14H2,1-4H3
• InChIKey: OHFFZHWKKYGSGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-7-(methylsulfanyl)-2-{3-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidin-1-yl}quinoline
• IUPAC传统名: 2-[3-(1-isopropylimidazol-2-yl)piperidin-1-yl]-4-methyl-7-(methylsulfanyl)quinoline
• 别名: 2-[3-(1-isopropyl-1H-imidazol-2-yl)piperidin-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): 3.7234678
• LogD (pH = 7.4): 5.2684
• Log P: 5.4023037
• 摩尔折射率: 115.6233 cm^3
• 极化性: 45.0192 Å^3
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.05
• LOG S: -4.58
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 4