N-[(2,3-difluorophenyl)methyl]-1-(4,7-dimethylquinazolin-2-yl)piperidine-4-carboxamide

• ChemBase ID: 439384
• Molecular Formular: C23H24F2N4O
• Molecular Mass: 410.4596664
• Monoisotopic Mass: 410.19181785
• SMILES: c1(nc2c(c(n1)C)ccc(c2)C)N1CCC(C(=O)NCc2c(c(F)ccc2)F)CC1
• Canonical SMILES: Cc1ccc2c(c1)nc(nc2C)N1CCC(CC1)C(=O)NCc1cccc(c1F)F
• InChI: InChI=1S/C23H24F2N4O/c1-14-6-7-18-15(2)27-23(28-20(18)12-14)29-10-8-16(9-11-29)22(30)26-13-17-4-3-5-19(24)21(17)25/h3-7,12,16H,8-11,13H2,1-2H3,(H,26,30)
• InChIKey: YMKGTZSJPGJORC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2,3-difluorophenyl)methyl]-1-(4,7-dimethylquinazolin-2-yl)piperidine-4-carboxamide
• IUPAC Traditional name: N-[(2,3-difluorophenyl)methyl]-1-(4,7-dimethylquinazolin-2-yl)piperidine-4-carboxamide
• Synonyms: N-(2,3-difluorobenzyl)-1-(4,7-dimethyl-2-quinazolinyl)-4-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.035229
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.1917305
• LogD (pH = 7.4): 4.3538775
• Log P: 4.3564053
• Molar Refractivity: 112.954 cm^3
• Polarizability: 42.981544 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: 4.01
• LOG S: -7.64
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 4