N-[2-(cyclohex-1-en-1-yl)ethyl]-1-(4,6-dimethylquinazolin-2-yl)piperidine-4-carboxamide

• ChemBase ID: 327254
• Molecular Formular: C24H32N4O
• Molecular Mass: 392.53708
• Monoisotopic Mass: 392.25761166
• SMILES: c1(nc(c2c(n1)ccc(c2)C)C)N1CCC(C(=O)NCCC2=CCCCC2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)c1nc(C)c2c(n1)ccc(c2)C)NCCC1=CCCCC1
• InChI: InChI=1S/C24H32N4O/c1-17-8-9-22-21(16-17)18(2)26-24(27-22)28-14-11-20(12-15-28)23(29)25-13-10-19-6-4-3-5-7-19/h6,8-9,16,20H,3-5,7,10-15H2,1-2H3,(H,25,29)
• InChIKey: IMYCSDVFEHQCHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(cyclohex-1-en-1-yl)ethyl]-1-(4,6-dimethylquinazolin-2-yl)piperidine-4-carboxamide
• IUPAC Traditional name: N-[2-(cyclohex-1-en-1-yl)ethyl]-1-(4,6-dimethylquinazolin-2-yl)piperidine-4-carboxamide
• Synonyms: N-[2-(1-cyclohexen-1-yl)ethyl]-1-(4,6-dimethyl-2-quinazolinyl)-4-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.706296
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.3680544
• LogD (pH = 7.4): 4.4211254
• Log P: 4.421847
• Molar Refractivity: 119.1816 cm^3
• Polarizability: 46.02798 Å^3
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.46
• LOG S: -7.14
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 5