N-(2,3-dihydro-1H-inden-2-yl)-1-(4,6-dimethylquinazolin-2-yl)piperidine-4-carboxamide

• ChemBase ID: 364069
• Molecular Formular: C25H28N4O
• Molecular Mass: 400.51602
• Monoisotopic Mass: 400.22631154
• SMILES: c1(nc(c2c(n1)ccc(c2)C)C)N1CCC(C(=O)NC2Cc3c(C2)cccc3)CC1
• Canonical SMILES: O=C(C1CCN(CC1)c1nc(C)c2c(n1)ccc(c2)C)NC1Cc2c(C1)cccc2
• InChI: InChI=1S/C25H28N4O/c1-16-7-8-23-22(13-16)17(2)26-25(28-23)29-11-9-18(10-12-29)24(30)27-21-14-19-5-3-4-6-20(19)15-21/h3-8,13,18,21H,9-12,14-15H2,1-2H3,(H,27,30)
• InChIKey: LGLIPVCUEXQZCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,3-dihydro-1H-inden-2-yl)-1-(4,6-dimethylquinazolin-2-yl)piperidine-4-carboxamide
• IUPAC Traditional name: N-(2,3-dihydro-1H-inden-2-yl)-1-(4,6-dimethylquinazolin-2-yl)piperidine-4-carboxamide
• Synonyms: N-(2,3-dihydro-1H-inden-2-yl)-1-(4,6-dimethyl-2-quinazolinyl)-4-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.432216
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.4055257
• LogD (pH = 7.4): 4.4585967
• Log P: 4.459318
• Molar Refractivity: 120.256 cm^3
• Polarizability: 46.657692 Å^3
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.75
• LOG S: -7.22
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 3