ethyl 2-[1-({4-[4-(furan-2-carbonyl)piperazin-1-yl]quinazolin-2-yl}methyl)piperidin-2-yl]acetate

• ChemBase ID: 374994
• Molecular Formular: C27H33N5O4
• Molecular Mass: 491.58202
• Monoisotopic Mass: 491.25325456
• SMILES: c1(nc(nc2c1cccc2)CN1C(CC(=O)OCC)CCCC1)N1CCN(C(=O)c2occc2)CC1
• Canonical SMILES: CCOC(=O)CC1CCCCN1Cc1nc2ccccc2c(n1)N1CCN(CC1)C(=O)c1ccco1
• InChI: InChI=1S/C27H33N5O4/c1-2-35-25(33)18-20-8-5-6-12-32(20)19-24-28-22-10-4-3-9-21(22)26(29-24)30-13-15-31(16-14-30)27(34)23-11-7-17-36-23/h3-4,7,9-11,17,20H,2,5-6,8,12-16,18-19H2,1H3
• InChIKey: OBXNUACSEFOTSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[1-({4-[4-(furan-2-carbonyl)piperazin-1-yl]quinazolin-2-yl}methyl)piperidin-2-yl]acetate
• IUPAC Traditional name: ethyl 2-[1-({4-[4-(furan-2-carbonyl)piperazin-1-yl]quinazolin-2-yl}methyl)piperidin-2-yl]acetate
• Synonyms: ethyl [1-({4-[4-(2-furoyl)-1-piperazinyl]-2-quinazolinyl}methyl)-2-piperidinyl]acetate

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.5123188
• LogD (pH = 7.4): 3.5373378
• Log P: 3.5941439
• Molar Refractivity: 137.0926 cm^3
• Polarizability: 53.1007 Å^3
• Polar Surface Area: 92.01 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 2.62
• LOG S: -3.76
• Polar Surface Area: 92.01 Å^2
• Rotatable Bonds: 6