1,3-dimethyl 5-{[(1-methyl-6-oxopiperidin-3-yl)carbamoyl]amino}benzene-1,3-dicarboxylate

• ChemBase ID: 661742
• Molecular Formular: C17H21N3O6
• Molecular Mass: 363.36514
• Monoisotopic Mass: 363.14303541
• SMILES: N1(C(=O)CCC(NC(=O)Nc2cc(C(=O)OC)cc(C(=O)OC)c2)C1)C
• Canonical SMILES: COC(=O)c1cc(NC(=O)NC2CCC(=O)N(C2)C)cc(c1)C(=O)OC
• InChI: InChI=1S/C17H21N3O6/c1-20-9-12(4-5-14(20)21)18-17(24)19-13-7-10(15(22)25-2)6-11(8-13)16(23)26-3/h6-8,12H,4-5,9H2,1-3H3,(H2,18,19,24)
• InChIKey: PMIRHVCIQAGNKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethyl 5-{[(1-methyl-6-oxopiperidin-3-yl)carbamoyl]amino}benzene-1,3-dicarboxylate
• IUPAC Traditional name: 1,3-dimethyl 5-{[(1-methyl-6-oxopiperidin-3-yl)carbamoyl]amino}benzene-1,3-dicarboxylate
• Synonyms: dimethyl 5-({[(1-methyl-6-oxopiperidin-3-yl)amino]carbonyl}amino)isophthalate

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.789712
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.64034945
• LogD (pH = 7.4): 0.64034784
• Log P: 0.64034957
• Molar Refractivity: 93.4008 cm^3
• Polarizability: 35.012524 Å^3
• Polar Surface Area: 114.04 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.65
• LOG S: -3.26
• Polar Surface Area: 114.04 Å^2
• Rotatable Bonds: 6