3-(5-fluoro-2-methoxybenzoyl)-N-(prop-2-en-1-yl)piperidine-1-carboxamide

• ChemBase ID: 539147
• Molecular Formular: C17H21FN2O3
• Molecular Mass: 320.3586432
• Monoisotopic Mass: 320.15362076
• SMILES: c1(C(=O)C2CN(C(=O)NCC=C)CCC2)c(ccc(c1)F)OC
• Canonical SMILES: C=CCNC(=O)N1CCCC(C1)C(=O)c1cc(F)ccc1OC
• InChI: InChI=1S/C17H21FN2O3/c1-3-8-19-17(22)20-9-4-5-12(11-20)16(21)14-10-13(18)6-7-15(14)23-2/h3,6-7,10,12H,1,4-5,8-9,11H2,2H3,(H,19,22)
• InChIKey: HHBRFKKOPNZAOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-fluoro-2-methoxybenzoyl)-N-(prop-2-en-1-yl)piperidine-1-carboxamide
• IUPAC Traditional name: 3-(5-fluoro-2-methoxybenzoyl)-N-(prop-2-en-1-yl)piperidine-1-carboxamide
• Synonyms: N-allyl-3-(5-fluoro-2-methoxybenzoyl)-1-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.158018
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0067317
• LogD (pH = 7.4): 2.006732
• Log P: 2.006732
• Molar Refractivity: 85.72 cm^3
• Polarizability: 32.392605 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.95
• LOG S: -4.1
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 4