1-(1-{[4-(phenylamino)quinazolin-2-yl]methyl}piperidin-4-yl)propan-1-ol

• ChemBase ID: 560161
• Molecular Formular: C23H28N4O
• Molecular Mass: 376.49462
• Monoisotopic Mass: 376.22631154
• SMILES: c1(nc(nc2c1cccc2)CN1CCC(CC1)C(O)CC)Nc1ccccc1
• Canonical SMILES: CCC(C1CCN(CC1)Cc1nc(Nc2ccccc2)c2c(n1)cccc2)O
• InChI: InChI=1S/C23H28N4O/c1-2-21(28)17-12-14-27(15-13-17)16-22-25-20-11-7-6-10-19(20)23(26-22)24-18-8-4-3-5-9-18/h3-11,17,21,28H,2,12-16H2,1H3,(H,24,25,26)
• InChIKey: JFMPGTWXJMGCLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-{[4-(phenylamino)quinazolin-2-yl]methyl}piperidin-4-yl)propan-1-ol
• IUPAC Traditional name: 1-(1-{[4-(phenylamino)quinazolin-2-yl]methyl}piperidin-4-yl)propan-1-ol
• Synonyms: 1-{1-[(4-anilino-2-quinazolinyl)methyl]-4-piperidinyl}-1-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.913442
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.3424675
• LogD (pH = 7.4): 4.374328
• Log P: 4.4322076
• Molar Refractivity: 113.1387 cm^3
• Polarizability: 44.820587 Å^3
• Polar Surface Area: 61.28 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 4.26
• LOG S: -4.29
• Polar Surface Area: 61.28 Å^2
• Rotatable Bonds: 5