N-(2,3-dihydro-1H-inden-1-yl)-1-(4,6,7-trimethylquinazolin-2-yl)piperidine-4-carboxamide

• ChemBase ID: 397081
• Molecular Formular: C26H30N4O
• Molecular Mass: 414.5426
• Monoisotopic Mass: 414.2419616
• SMILES: c1(nc2c(c(n1)C)cc(c(c2)C)C)N1CCC(C(=O)NC2c3c(CC2)cccc3)CC1
• Canonical SMILES: O=C(C1CCN(CC1)c1nc(C)c2c(n1)cc(c(c2)C)C)NC1CCc2c1cccc2
• InChI: InChI=1S/C26H30N4O/c1-16-14-22-18(3)27-26(29-24(22)15-17(16)2)30-12-10-20(11-13-30)25(31)28-23-9-8-19-6-4-5-7-21(19)23/h4-7,14-15,20,23H,8-13H2,1-3H3,(H,28,31)
• InChIKey: MIDGNRSXVFOMEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,3-dihydro-1H-inden-1-yl)-1-(4,6,7-trimethylquinazolin-2-yl)piperidine-4-carboxamide
• IUPAC Traditional name: N-(2,3-dihydro-1H-inden-1-yl)-1-(4,6,7-trimethylquinazolin-2-yl)piperidine-4-carboxamide
• Synonyms: N-(2,3-dihydro-1H-inden-1-yl)-1-(4,6,7-trimethyl-2-quinazolinyl)-4-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 3
• Lipinski's Rule of Five: false
• Acid pKa: 15.281054
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.924115
• LogD (pH = 7.4): 5.125347
• Log P: 5.128647
• Molar Refractivity: 125.1432 cm^3
• Polarizability: 48.419193 Å^3
• Polar Surface Area: 58.12 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 3
• H Acceptors: 3
• H Donor: 1
• Log P: 4.66
• LOG S: -7.68
• Polar Surface Area: 58.12 Å^2