1-(4,7-dimethylquinazolin-2-yl)-N-(2-phenylpropyl)piperidine-4-carboxamide

• ChemBase ID: 533054
• Molecular Formular: C25H30N4O
• Molecular Mass: 402.5319
• Monoisotopic Mass: 402.2419616
• SMILES: c1(nc2c(c(n1)C)ccc(c2)C)N1CCC(C(=O)NCC(c2ccccc2)C)CC1
• Canonical SMILES: O=C(C1CCN(CC1)c1nc(C)c2c(n1)cc(cc2)C)NCC(c1ccccc1)C
• InChI: InChI=1S/C25H30N4O/c1-17-9-10-22-19(3)27-25(28-23(22)15-17)29-13-11-21(12-14-29)24(30)26-16-18(2)20-7-5-4-6-8-20/h4-10,15,18,21H,11-14,16H2,1-3H3,(H,26,30)
• InChIKey: WHLIXCCWJZRPFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4,7-dimethylquinazolin-2-yl)-N-(2-phenylpropyl)piperidine-4-carboxamide
• IUPAC Traditional name: 1-(4,7-dimethylquinazolin-2-yl)-N-(2-phenylpropyl)piperidine-4-carboxamide
• Synonyms: 1-(4,7-dimethyl-2-quinazolinyl)-N-(2-phenylpropyl)-4-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.64461
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.559961
• LogD (pH = 7.4): 4.722108
• Log P: 4.724635
• Molar Refractivity: 121.7478 cm^3
• Polarizability: 47.396755 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: 4.26
• LOG S: -7.05
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 5