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

• ChemBase ID: 439909
• Molecular Formular: C20H22N2O4S
• Molecular Mass: 386.46468
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-{[3-(3-methylthiophene-2-carbonyl)piperidine-1-carbonyl]amino}benzoate
• IUPAC Traditional name: methyl 2-[3-(3-methylthiophene-2-carbonyl)piperidine-1-carbonylamino]benzoate
• Synonyms: methyl 2-[({3-[(3-methyl-2-thienyl)carbonyl]-1-piperidinyl}carbonyl)amino]benzoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.810824
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.3877993
• LogD (pH = 7.4): 4.3877835
• Log P: 4.3877997
• Molar Refractivity: 105.3925 cm^3
• Polarizability: 39.36004 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.79
• LOG S: -5.48
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 4