3-[(3-fluorophenyl)amino]-N-(prop-2-en-1-yl)piperidine-1-carboxamide

• ChemBase ID: 319585
• Molecular Formular: C15H20FN3O
• Molecular Mass: 277.3372032
• Monoisotopic Mass: 277.1590405
• SMILES: N1(C(=O)NCC=C)CC(Nc2cc(F)ccc2)CCC1
• Canonical SMILES: C=CCNC(=O)N1CCCC(C1)Nc1cccc(c1)F
• InChI: InChI=1S/C15H20FN3O/c1-2-8-17-15(20)19-9-4-7-14(11-19)18-13-6-3-5-12(16)10-13/h2-3,5-6,10,14,18H,1,4,7-9,11H2,(H,17,20)
• InChIKey: BMXPMXUWEYTFSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3-fluorophenyl)amino]-N-(prop-2-en-1-yl)piperidine-1-carboxamide
• IUPAC Traditional name: 3-[(3-fluorophenyl)amino]-N-(prop-2-en-1-yl)piperidine-1-carboxamide
• Synonyms: N-allyl-3-[(3-fluorophenyl)amino]-1-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.667714
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.9142947
• LogD (pH = 7.4): 1.9211218
• Log P: 1.9212096
• Molar Refractivity: 78.7058 cm^3
• Polarizability: 29.084135 Å^3
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 1
• H Donor: 2
• Log P: 3.04
• LOG S: -4.16
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 4