ethyl 2-{[3-(3-methylthiophene-2-carbonyl)piperidine-1-carbonyl]amino}acetate

• ChemBase编号: 721503
• 分子式: C16H22N2O4S
• 平均质量: 338.42188
• 单一同位素质量: 338.13002819
• SMILES: c1(C(=O)C2CN(C(=O)NCC(=O)OCC)CCC2)c(ccs1)C
• Canonical SMILES: CCOC(=O)CNC(=O)N1CCCC(C1)C(=O)c1sccc1C
• InChI: InChI=1S/C16H22N2O4S/c1-3-22-13(19)9-17-16(21)18-7-4-5-12(10-18)14(20)15-11(2)6-8-23-15/h6,8,12H,3-5,7,9-10H2,1-2H3,(H,17,21)
• InChIKey: NAXJNSVVXAYTGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-{[3-(3-methylthiophene-2-carbonyl)piperidine-1-carbonyl]amino}acetate
• IUPAC传统名: ethyl 2-[3-(3-methylthiophene-2-carbonyl)piperidine-1-carbonylamino]acetate
• 别名: ethyl N-({3-[(3-methyl-2-thienyl)carbonyl]-1-piperidinyl}carbonyl)glycinate

理论计算性质

JChem

• Acid pKa: 14.49655
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6974396
• LogD (pH = 7.4): 1.6974396
• Log P: 1.6974396
• 摩尔折射率: 87.4111 cm^3
• 极化性: 33.53558 Å^3
• 极化表面积: 75.71 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: 2.98
• LOG S: -4.69
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 4