1-{[2,5-dimethoxy-4-(methylsulfanyl)phenyl]methyl}-N-methylpiperidine-2-carboxamide

• ChemBase编号: 386413
• 分子式: C17H26N2O3S
• 平均质量: 338.46494
• 单一同位素质量: 338.1664137
• SMILES: N1(Cc2c(cc(c(c2)OC)SC)OC)C(C(=O)NC)CCCC1
• Canonical SMILES: CNC(=O)C1CCCCN1Cc1cc(OC)c(cc1OC)SC
• InChI: InChI=1S/C17H26N2O3S/c1-18-17(20)13-7-5-6-8-19(13)11-12-9-15(22-3)16(23-4)10-14(12)21-2/h9-10,13H,5-8,11H2,1-4H3,(H,18,20)
• InChIKey: ZIQJZQPXYYCJRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2,5-dimethoxy-4-(methylsulfanyl)phenyl]methyl}-N-methylpiperidine-2-carboxamide
• IUPAC传统名: 1-{[2,5-dimethoxy-4-(methylsulfanyl)phenyl]methyl}-N-methylpiperidine-2-carboxamide
• 别名: 1-[2,5-dimethoxy-4-(methylthio)benzyl]-N-methylpiperidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.185078
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2446644
• LogD (pH = 7.4): 2.144245
• Log P: 2.1845565
• 摩尔折射率: 94.9768 cm^3
• 极化性: 36.989365 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.55
• LOG S: -2.99
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 6