N-[(3,5-difluorophenyl)methyl]-1-(4-methylquinazolin-2-yl)piperidine-4-carboxamide

• ChemBase ID: 328500
• Molecular Formular: C22H22F2N4O
• Molecular Mass: 396.4330864
• Monoisotopic Mass: 396.17616778
• SMILES: c1(nc(c2c(n1)cccc2)C)N1CCC(C(=O)NCc2cc(cc(c2)F)F)CC1
• Canonical SMILES: O=C(C1CCN(CC1)c1nc(C)c2c(n1)cccc2)NCc1cc(F)cc(c1)F
• InChI: InChI=1S/C22H22F2N4O/c1-14-19-4-2-3-5-20(19)27-22(26-14)28-8-6-16(7-9-28)21(29)25-13-15-10-17(23)12-18(24)11-15/h2-5,10-12,16H,6-9,13H2,1H3,(H,25,29)
• InChIKey: NYCYDBFPHAERSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3,5-difluorophenyl)methyl]-1-(4-methylquinazolin-2-yl)piperidine-4-carboxamide
• IUPAC Traditional name: N-[(3,5-difluorophenyl)methyl]-1-(4-methylquinazolin-2-yl)piperidine-4-carboxamide
• Synonyms: N-(3,5-difluorobenzyl)-1-(4-methyl-2-quinazolinyl)-4-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.037739
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.801019
• LogD (pH = 7.4): 3.8424287
• Log P: 3.8429837
• Molar Refractivity: 107.9128 cm^3
• Polarizability: 41.22457 Å^3
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.58
• LOG S: -6.53
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 4