2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-[3-(methylcarbamoyl)phenyl]acetic acid

• ChemBase ID: 581611
• Molecular Formular: C19H21N3O5
• Molecular Mass: 371.38714
• Monoisotopic Mass: 371.14812079
• SMILES: C(=O)(N1CCN(C(c2cc(C(=O)NC)ccc2)C(=O)O)CC1)c1occc1
• Canonical SMILES: CNC(=O)c1cccc(c1)C(N1CCN(CC1)C(=O)c1ccco1)C(=O)O
• InChI: InChI=1S/C19H21N3O5/c1-20-17(23)14-5-2-4-13(12-14)16(19(25)26)21-7-9-22(10-8-21)18(24)15-6-3-11-27-15/h2-6,11-12,16H,7-10H2,1H3,(H,20,23)(H,25,26)
• InChIKey: CVACYXPZWIJMDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-[3-(methylcarbamoyl)phenyl]acetic acid
• IUPAC Traditional name: [4-(furan-2-carbonyl)piperazin-1-yl][3-(methylcarbamoyl)phenyl]acetic acid
• Synonyms: [4-(2-furoyl)piperazin-1-yl]{3-[(methylamino)carbonyl]phenyl}acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.9604723
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.93475807
• LogD (pH = 7.4): -2.5096846
• Log P: -0.24356581
• Molar Refractivity: 97.7884 cm^3
• Polarizability: 36.741516 Å^3
• Polar Surface Area: 103.09 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.69
• LOG S: -4.57
• Polar Surface Area: 103.09 Å^2
• Rotatable Bonds: 5