N-benzyl-1-(7-methoxy-4-methylquinazolin-2-yl)piperidine-3-carboxamide

• ChemBase ID: 314223
• Molecular Formular: C23H26N4O2
• Molecular Mass: 390.47814
• Monoisotopic Mass: 390.20557609
• SMILES: c1(nc2c(c(n1)C)ccc(c2)OC)N1CC(C(=O)NCc2ccccc2)CCC1
• Canonical SMILES: COc1ccc2c(c1)nc(nc2C)N1CCCC(C1)C(=O)NCc1ccccc1
• InChI: InChI=1S/C23H26N4O2/c1-16-20-11-10-19(29-2)13-21(20)26-23(25-16)27-12-6-9-18(15-27)22(28)24-14-17-7-4-3-5-8-17/h3-5,7-8,10-11,13,18H,6,9,12,14-15H2,1-2H3,(H,24,28)
• InChIKey: XZNQRDMFSVXSNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-1-(7-methoxy-4-methylquinazolin-2-yl)piperidine-3-carboxamide
• IUPAC Traditional name: N-benzyl-1-(7-methoxy-4-methylquinazolin-2-yl)piperidine-3-carboxamide
• Synonyms: N-benzyl-1-(7-methoxy-4-methyl-2-quinazolinyl)-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.1859045
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.3750322
• LogD (pH = 7.4): 3.5529854
• Log P: 3.555816
• Molar Refractivity: 113.7892 cm^3
• Polarizability: 44.43555 Å^3
• Polar Surface Area: 67.35 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: 4.46
• LOG S: -5.67
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 4