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

• ChemBase编号: 656571
• 分子式: C18H22N2O2S
• 平均质量: 330.44448
• 单一同位素质量: 330.14019895
• SMILES: C(=O)(c1c2c(nc(c1)OC)cccc2)N1CC(CSC)CCC1
• Canonical SMILES: CSCC1CCCN(C1)C(=O)c1cc(OC)nc2c1cccc2
• InChI: InChI=1S/C18H22N2O2S/c1-22-17-10-15(14-7-3-4-8-16(14)19-17)18(21)20-9-5-6-13(11-20)12-23-2/h3-4,7-8,10,13H,5-6,9,11-12H2,1-2H3
• InChIKey: LNTKGPLWYXTNHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-4-{3-[(methylsulfanyl)methyl]piperidine-1-carbonyl}quinoline
• IUPAC传统名: 2-methoxy-4-{3-[(methylsulfanyl)methyl]piperidine-1-carbonyl}quinoline
• 别名: 2-methoxy-4-({3-[(methylthio)methyl]piperidin-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): 3.324267
• LogD (pH = 7.4): 3.3242748
• Log P: 3.3242748
• 摩尔折射率: 94.7509 cm^3
• 极化性: 37.527584 Å^3
• 极化表面积: 42.43 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: 3.0
• LOG S: -4.17
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 4