methyl 4-{[3-(3-methylthiophene-2-carbonyl)piperidine-1-carbonyl]amino}benzoate

• ChemBase编号: 550517
• 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)Nc1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)NC(=O)N1CCCC(C1)C(=O)c1sccc1C
• InChI: InChI=1S/C20H22N2O4S/c1-13-9-11-27-18(13)17(23)15-4-3-10-22(12-15)20(25)21-16-7-5-14(6-8-16)19(24)26-2/h5-9,11,15H,3-4,10,12H2,1-2H3,(H,21,25)
• InChIKey: KAUIABGBSSBAMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{[3-(3-methylthiophene-2-carbonyl)piperidine-1-carbonyl]amino}benzoate
• IUPAC传统名: methyl 4-[3-(3-methylthiophene-2-carbonyl)piperidine-1-carbonylamino]benzoate
• 别名: methyl 4-[({3-[(3-methyl-2-thienyl)carbonyl]-1-piperidinyl}carbonyl)amino]benzoate

理论计算性质

JChem

• Acid pKa: 12.644961
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.7377996
• LogD (pH = 7.4): 3.7377973
• Log P: 3.7377996
• 摩尔折射率: 105.3925 cm^3
• 极化性: 39.358124 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: -5.67
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 4