1-[3-(2H-1,3-benzodioxol-5-yl)propanoyl]-N-cyclopropylpiperazine-2-carboxamide

• ChemBase ID: 679622
• Molecular Formular: C18H23N3O4
• Molecular Mass: 345.39292
• Monoisotopic Mass: 345.16885623
• SMILES: N1(C(C(=O)NC2CC2)CNCC1)C(=O)CCc1cc2c(OCO2)cc1
• Canonical SMILES: O=C(C1CNCCN1C(=O)CCc1ccc2c(c1)OCO2)NC1CC1
• InChI: InChI=1S/C18H23N3O4/c22-17(6-2-12-1-5-15-16(9-12)25-11-24-15)21-8-7-19-10-14(21)18(23)20-13-3-4-13/h1,5,9,13-14,19H,2-4,6-8,10-11H2,(H,20,23)
• InChIKey: QZBSYVAHXZLFOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(2H-1,3-benzodioxol-5-yl)propanoyl]-N-cyclopropylpiperazine-2-carboxamide
• IUPAC Traditional name: 1-[3-(2H-1,3-benzodioxol-5-yl)propanoyl]-N-cyclopropylpiperazine-2-carboxamide
• Synonyms: 1-[3-(1,3-benzodioxol-5-yl)propanoyl]-N-cyclopropyl-2-piperazinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.943446
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.2173067
• LogD (pH = 7.4): 0.1888392
• Log P: 0.35551497
• Molar Refractivity: 89.8645 cm^3
• Polarizability: 35.573196 Å^3
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.98
• LOG S: -2.56
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 5