methyl 2-{[3-(3-methylthiophene-2-carbonyl)piperidine-1-carbonyl]amino}benzoate

• ChemBase编号: 439909
• 分子式: C20H22N2O4S
• 平均质量: 386.46468
• 单一同位素质量: 386.13002819
• SMILES: C(=O)(N1CC(C(=O)c2c(ccs2)C)CCC1)Nc1c(C(=O)OC)cccc1
• Canonical SMILES: COC(=O)c1ccccc1NC(=O)N1CCCC(C1)C(=O)c1sccc1C
• InChI: InChI=1S/C20H22N2O4S/c1-13-9-11-27-18(13)17(23)14-6-5-10-22(12-14)20(25)21-16-8-4-3-7-15(16)19(24)26-2/h3-4,7-9,11,14H,5-6,10,12H2,1-2H3,(H,21,25)
• InChIKey: ZVHUCGFPFYFRAF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.810824
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.3877993
• LogD (pH = 7.4): 4.3877835
• Log P: 4.3877997
• 摩尔折射率: 105.3925 cm^3
• 极化性: 39.36004 Å^3
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.79
• LOG S: -5.48
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 4