1-(6-fluoro-4-methylquinazolin-2-yl)-N-[(2-methylphenyl)(pyridin-4-yl)methyl]piperidine-4-carboxamide

• ChemBase ID: 336988
• Molecular Formular: C28H28FN5O
• Molecular Mass: 469.5532232
• Monoisotopic Mass: 469.22778876
• SMILES: c1(nc(c2c(n1)ccc(c2)F)C)N1CCC(C(=O)NC(c2c(C)cccc2)c2ccncc2)CC1
• Canonical SMILES: Fc1ccc2c(c1)c(C)nc(n2)N1CCC(CC1)C(=O)NC(c1ccccc1C)c1ccncc1
• InChI: InChI=1S/C28H28FN5O/c1-18-5-3-4-6-23(18)26(20-9-13-30-14-10-20)33-27(35)21-11-15-34(16-12-21)28-31-19(2)24-17-22(29)7-8-25(24)32-28/h3-10,13-14,17,21,26H,11-12,15-16H2,1-2H3,(H,33,35)
• InChIKey: OSHMIOPNJYFSLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(6-fluoro-4-methylquinazolin-2-yl)-N-[(2-methylphenyl)(pyridin-4-yl)methyl]piperidine-4-carboxamide
• IUPAC Traditional name: 1-(6-fluoro-4-methylquinazolin-2-yl)-N-[(2-methylphenyl)(pyridin-4-yl)methyl]piperidine-4-carboxamide
• Synonyms: 1-(6-fluoro-4-methyl-2-quinazolinyl)-N-[(2-methylphenyl)(4-pyridinyl)methyl]-4-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.93735
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.6682916
• LogD (pH = 7.4): 4.778635
• Log P: 4.780271
• Molar Refractivity: 134.8635 cm^3
• Polarizability: 52.01594 Å^3
• Polar Surface Area: 71.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.76
• LOG S: -7.52
• Polar Surface Area: 71.01 Å^2
• Rotatable Bonds: 5