3-(4-oxo-3,4-dihydroquinazolin-3-yl)-N-[1-(3-phenylpropyl)piperidin-3-yl]propanamide

• ChemBase ID: 389075
• Molecular Formular: C25H30N4O2
• Molecular Mass: 418.5313
• Monoisotopic Mass: 418.23687622
• SMILES: c1(=O)n(cnc2c1cccc2)CCC(=O)NC1CN(CCCc2ccccc2)CCC1
• Canonical SMILES: O=C(NC1CCCN(C1)CCCc1ccccc1)CCn1cnc2c(c1=O)cccc2
• InChI: InChI=1S/C25H30N4O2/c30-24(14-17-29-19-26-23-13-5-4-12-22(23)25(29)31)27-21-11-7-16-28(18-21)15-6-10-20-8-2-1-3-9-20/h1-5,8-9,12-13,19,21H,6-7,10-11,14-18H2,(H,27,30)
• InChIKey: NYSHHAUAHUBBPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-oxo-3,4-dihydroquinazolin-3-yl)-N-[1-(3-phenylpropyl)piperidin-3-yl]propanamide
• IUPAC Traditional name: 3-(4-oxoquinazolin-3-yl)-N-[1-(3-phenylpropyl)piperidin-3-yl]propanamide
• Synonyms: 3-(4-oxo-3(4H)-quinazolinyl)-N-[1-(3-phenylpropyl)-3-piperidinyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.439658
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.01783452
• LogD (pH = 7.4): 1.7349885
• Log P: 3.0220594
• Molar Refractivity: 124.4979 cm^3
• Polarizability: 46.762318 Å^3
• Polar Surface Area: 65.01 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.45
• LOG S: -4.32
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 8