6-ethyl-2-methyl-4-{3-[(methylsulfanyl)methyl]piperidine-1-carbonyl}quinoline

• ChemBase编号: 499547
• 分子式: C20H26N2OS
• 平均质量: 342.49824
• 单一同位素质量: 342.17658446
• SMILES: C(=O)(c1c2c(nc(c1)C)ccc(c2)CC)N1CC(CSC)CCC1
• Canonical SMILES: CSCC1CCCN(C1)C(=O)c1cc(C)nc2c1cc(CC)cc2
• InChI: InChI=1S/C20H26N2OS/c1-4-15-7-8-19-17(11-15)18(10-14(2)21-19)20(23)22-9-5-6-16(12-22)13-24-3/h7-8,10-11,16H,4-6,9,12-13H2,1-3H3
• InChIKey: SZMRWCILFWJSMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-2-methyl-4-{3-[(methylsulfanyl)methyl]piperidine-1-carbonyl}quinoline
• IUPAC传统名: 6-ethyl-2-methyl-4-{3-[(methylsulfanyl)methyl]piperidine-1-carbonyl}quinoline
• 别名: 6-ethyl-2-methyl-4-({3-[(methylthio)methyl]piperidin-1-yl}carbonyl)quinoline

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.9718575
• LogD (pH = 7.4): 3.9767857
• Log P: 3.9768488
• 摩尔折射率: 102.2079 cm^3
• 极化性: 40.40174 Å^3
• 极化表面积: 33.2 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: 2
• 质子供体: 0
• Log P: 3.34
• LOG S: -4.55
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 4