7-chloro-2-methyl-4-{4-[2-(methylsulfanyl)ethyl]piperazine-1-carbonyl}quinoline

• ChemBase编号: 696841
• 分子式: C18H22ClN3OS
• 平均质量: 363.90478
• 单一同位素质量: 363.11721102
• SMILES: C(=O)(c1c2c(nc(c1)C)cc(cc2)Cl)N1CCN(CC1)CCSC
• Canonical SMILES: CSCCN1CCN(CC1)C(=O)c1cc(C)nc2c1ccc(c2)Cl
• InChI: InChI=1S/C18H22ClN3OS/c1-13-11-16(15-4-3-14(19)12-17(15)20-13)18(23)22-7-5-21(6-8-22)9-10-24-2/h3-4,11-12H,5-10H2,1-2H3
• InChIKey: NQHBIEWPLHXGQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-chloro-2-methyl-4-{4-[2-(methylsulfanyl)ethyl]piperazine-1-carbonyl}quinoline
• IUPAC传统名: 7-chloro-2-methyl-4-{4-[2-(methylsulfanyl)ethyl]piperazine-1-carbonyl}quinoline
• 别名: 7-chloro-2-methyl-4-({4-[2-(methylthio)ethyl]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): 1.1706126
• LogD (pH = 7.4): 2.617736
• Log P: 2.8037965
• 摩尔折射率: 101.4234 cm^3
• 极化性: 40.157234 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.52
• LOG S: -4.0
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4