N-[(3-methoxyphenyl)methyl]-1-(4,6,7-trimethylquinazolin-2-yl)piperidine-4-carboxamide

• ChemBase ID: 498512
• Molecular Formular: C25H30N4O2
• Molecular Mass: 418.5313
• Monoisotopic Mass: 418.23687622
• SMILES: c1(nc2c(c(n1)C)cc(c(c2)C)C)N1CCC(C(=O)NCc2cc(OC)ccc2)CC1
• Canonical SMILES: COc1cccc(c1)CNC(=O)C1CCN(CC1)c1nc(C)c2c(n1)cc(c(c2)C)C
• InChI: InChI=1S/C25H30N4O2/c1-16-12-22-18(3)27-25(28-23(22)13-17(16)2)29-10-8-20(9-11-29)24(30)26-15-19-6-5-7-21(14-19)31-4/h5-7,12-14,20H,8-11,15H2,1-4H3,(H,26,30)
• InChIKey: YWFVYUQPMBRLSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3-methoxyphenyl)methyl]-1-(4,6,7-trimethylquinazolin-2-yl)piperidine-4-carboxamide
• IUPAC Traditional name: N-[(3-methoxyphenyl)methyl]-1-(4,6,7-trimethylquinazolin-2-yl)piperidine-4-carboxamide
• Synonyms: N-(3-methoxybenzyl)-1-(4,6,7-trimethyl-2-quinazolinyl)-4-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.253217
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.22222
• LogD (pH = 7.4): 4.423452
• Log P: 4.426751
• Molar Refractivity: 124.0256 cm^3
• Polarizability: 47.96547 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: 4.16
• LOG S: -6.64
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 4