N-[(4-phenyloxan-4-yl)methyl]-1-(4,6,7-trimethylquinazolin-2-yl)piperidine-4-carboxamide

• ChemBase ID: 333654
• Molecular Formular: C29H36N4O2
• Molecular Mass: 472.62174
• Monoisotopic Mass: 472.28382641
• SMILES: c1(nc2c(c(n1)C)cc(c(c2)C)C)N1CCC(C(=O)NCC2(c3ccccc3)CCOCC2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)c1nc(C)c2c(n1)cc(c(c2)C)C)NCC1(CCOCC1)c1ccccc1
• InChI: InChI=1S/C29H36N4O2/c1-20-17-25-22(3)31-28(32-26(25)18-21(20)2)33-13-9-23(10-14-33)27(34)30-19-29(11-15-35-16-12-29)24-7-5-4-6-8-24/h4-8,17-18,23H,9-16,19H2,1-3H3,(H,30,34)
• InChIKey: IJERKIPWZOAKOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-phenyloxan-4-yl)methyl]-1-(4,6,7-trimethylquinazolin-2-yl)piperidine-4-carboxamide
• IUPAC Traditional name: N-[(4-phenyloxan-4-yl)methyl]-1-(4,6,7-trimethylquinazolin-2-yl)piperidine-4-carboxamide
• Synonyms: N-[(4-phenyltetrahydro-2H-pyran-4-yl)methyl]-1-(4,6,7-trimethyl-2-quinazolinyl)-4-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.595305
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.5890093
• LogD (pH = 7.4): 4.7902417
• Log P: 4.793541
• Molar Refractivity: 140.7364 cm^3
• Polarizability: 54.62804 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: 4.03
• LOG S: -7.24
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 5