1-cyclopropyl-6-oxo-N-(prop-2-en-1-yl)piperidine-3-carboxamide

• ChemBase ID: 330336
• Molecular Formular: C12H18N2O2
• Molecular Mass: 222.28352
• Monoisotopic Mass: 222.13682783
• SMILES: N1(CC(C(=O)NCC=C)CCC1=O)C1CC1
• Canonical SMILES: C=CCNC(=O)C1CCC(=O)N(C1)C1CC1
• InChI: InChI=1S/C12H18N2O2/c1-2-7-13-12(16)9-3-6-11(15)14(8-9)10-4-5-10/h2,9-10H,1,3-8H2,(H,13,16)
• InChIKey: NOBMAMJGIRVNLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclopropyl-6-oxo-N-(prop-2-en-1-yl)piperidine-3-carboxamide
• IUPAC Traditional name: 1-cyclopropyl-6-oxo-N-(prop-2-en-1-yl)piperidine-3-carboxamide
• Synonyms: N-allyl-1-cyclopropyl-6-oxo-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.671134
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.08083502
• LogD (pH = 7.4): 0.080835216
• Log P: 0.080835216
• Molar Refractivity: 60.9343 cm^3
• Polarizability: 23.564058 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 0.08
• LOG S: -1.12
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 4