ethyl 4-[2-(dimethylamino)-6-(4-methylthiophen-2-yl)pyridine-3-amido]piperidine-1-carboxylate

• ChemBase编号: 743786
• 分子式: C21H28N4O3S
• 平均质量: 416.53702
• 单一同位素质量: 416.18821178
• SMILES: c1(c(C(=O)NC2CCN(C(=O)OCC)CC2)ccc(n1)c1scc(c1)C)N(C)C
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NC(=O)c1ccc(nc1N(C)C)c1scc(c1)C
• InChI: InChI=1S/C21H28N4O3S/c1-5-28-21(27)25-10-8-15(9-11-25)22-20(26)16-6-7-17(23-19(16)24(3)4)18-12-14(2)13-29-18/h6-7,12-13,15H,5,8-11H2,1-4H3,(H,22,26)
• InChIKey: ZGJBPPSREXZSGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[2-(dimethylamino)-6-(4-methylthiophen-2-yl)pyridine-3-amido]piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-[2-(dimethylamino)-6-(4-methylthiophen-2-yl)pyridine-3-amido]piperidine-1-carboxylate
• 别名: ethyl 4-({[2-(dimethylamino)-6-(4-methyl-2-thienyl)-3-pyridinyl]carbonyl}amino)-1-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 14.277345
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0808272
• LogD (pH = 7.4): 3.0857723
• Log P: 3.0858357
• 摩尔折射率: 115.4081 cm^3
• 极化性: 44.3737 Å^3
• 极化表面积: 74.77 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: 4.54
• LOG S: -7.38
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 3