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

• ChemBase编号: 605402
• 分子式: C19H24N2OS
• 平均质量: 328.47166
• 单一同位素质量: 328.1609344
• SMILES: C(=O)(c1c2c(nc(c1)C)ccc(c2)C)N1CC(CSC)CCC1
• Canonical SMILES: CSCC1CCCN(C1)C(=O)c1cc(C)nc2c1cc(C)cc2
• InChI: InChI=1S/C19H24N2OS/c1-13-6-7-18-16(9-13)17(10-14(2)20-18)19(22)21-8-4-5-15(11-21)12-23-3/h6-7,9-10,15H,4-5,8,11-12H2,1-3H3
• InChIKey: CURKEVJNMWONQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dimethyl-4-{3-[(methylsulfanyl)methyl]piperidine-1-carbonyl}quinoline
• IUPAC传统名: 2,6-dimethyl-4-{3-[(methylsulfanyl)methyl]piperidine-1-carbonyl}quinoline
• 别名: 2,6-dimethyl-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): 3.5271404
• LogD (pH = 7.4): 3.532215
• Log P: 3.5322802
• 摩尔折射率: 97.6069 cm^3
• 极化性: 38.556614 Å^3
• 极化表面积: 33.2 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: 2.81
• LOG S: -4.0
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 3