N-cyclopropyl-1-(3-methylfuran-2-carbonyl)piperazine-2-carboxamide

• ChemBase ID: 647221
• Molecular Formular: C14H19N3O3
• Molecular Mass: 277.31896
• Monoisotopic Mass: 277.14264148
• SMILES: N1(C(=O)c2c(cco2)C)C(C(=O)NC2CC2)CNCC1
• Canonical SMILES: O=C(C1CNCCN1C(=O)c1occc1C)NC1CC1
• InChI: InChI=1S/C14H19N3O3/c1-9-4-7-20-12(9)14(19)17-6-5-15-8-11(17)13(18)16-10-2-3-10/h4,7,10-11,15H,2-3,5-6,8H2,1H3,(H,16,18)
• InChIKey: NJNVKZBTQKROJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-1-(3-methylfuran-2-carbonyl)piperazine-2-carboxamide
• IUPAC Traditional name: N-cyclopropyl-1-(3-methylfuran-2-carbonyl)piperazine-2-carboxamide
• Synonyms: N-cyclopropyl-1-(3-methyl-2-furoyl)-2-piperazinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.688266
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.6905423
• LogD (pH = 7.4): -0.28510487
• Log P: -0.1187845
• Molar Refractivity: 72.8773 cm^3
• Polarizability: 27.86703 Å^3
• Polar Surface Area: 74.58 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.4
• LOG S: -2.19
• Polar Surface Area: 74.58 Å^2
• Rotatable Bonds: 3