1-(4,6-dimethylquinazolin-2-yl)-N-[(4-fluorophenyl)methyl]piperidin-4-amine

• ChemBase ID: 373987
• Molecular Formular: C22H25FN4
• Molecular Mass: 364.4591032
• Monoisotopic Mass: 364.20632504
• SMILES: c1(nc(c2c(n1)ccc(c2)C)C)N1CCC(NCc2ccc(F)cc2)CC1
• Canonical SMILES: Fc1ccc(cc1)CNC1CCN(CC1)c1nc(C)c2c(n1)ccc(c2)C
• InChI: InChI=1S/C22H25FN4/c1-15-3-8-21-20(13-15)16(2)25-22(26-21)27-11-9-19(10-12-27)24-14-17-4-6-18(23)7-5-17/h3-8,13,19,24H,9-12,14H2,1-2H3
• InChIKey: FWKUOSVAQUKVDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4,6-dimethylquinazolin-2-yl)-N-[(4-fluorophenyl)methyl]piperidin-4-amine
• IUPAC Traditional name: 1-(4,6-dimethylquinazolin-2-yl)-N-[(4-fluorophenyl)methyl]piperidin-4-amine
• Synonyms: 1-(4,6-dimethyl-2-quinazolinyl)-N-(4-fluorobenzyl)-4-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1341282
• LogD (pH = 7.4): 2.2438493
• Log P: 4.367617
• Molar Refractivity: 107.7932 cm^3
• Polarizability: 41.814972 Å^3
• Polar Surface Area: 41.05 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: 4.5
• LOG S: -6.03
• Polar Surface Area: 41.05 Å^2
• Rotatable Bonds: 4