N-({4-[4-(2-methoxyphenyl)piperazin-1-yl]quinazolin-2-yl}methyl)-2-(piperidin-1-yl)acetamide

• ChemBase ID: 600146
• Molecular Formular: C27H34N6O2
• Molecular Mass: 474.59786
• Monoisotopic Mass: 474.27432436
• SMILES: c1(nc(nc2c1cccc2)CNC(=O)CN1CCCCC1)N1CCN(c2c(OC)cccc2)CC1
• Canonical SMILES: COc1ccccc1N1CCN(CC1)c1nc(CNC(=O)CN2CCCCC2)nc2c1cccc2
• InChI: InChI=1S/C27H34N6O2/c1-35-24-12-6-5-11-23(24)32-15-17-33(18-16-32)27-21-9-3-4-10-22(21)29-25(30-27)19-28-26(34)20-31-13-7-2-8-14-31/h3-6,9-12H,2,7-8,13-20H2,1H3,(H,28,34)
• InChIKey: MYGCJTWMFVYAGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({4-[4-(2-methoxyphenyl)piperazin-1-yl]quinazolin-2-yl}methyl)-2-(piperidin-1-yl)acetamide
• IUPAC Traditional name: N-({4-[4-(2-methoxyphenyl)piperazin-1-yl]quinazolin-2-yl}methyl)-2-(piperidin-1-yl)acetamide
• Synonyms: N-({4-[4-(2-methoxyphenyl)-1-piperazinyl]-2-quinazolinyl}methyl)-2-(1-piperidinyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.028343
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 2.162488
• LogD (pH = 7.4): 3.758189
• Log P: 4.052537
• Molar Refractivity: 139.5533 cm^3
• Polarizability: 53.81957 Å^3
• Polar Surface Area: 73.83 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.73
• LOG S: -5.41
• Polar Surface Area: 73.83 Å^2
• Rotatable Bonds: 6