1-(7-methoxy-4-methylquinazolin-2-yl)-N-[(3-methylphenyl)methyl]piperidine-3-carboxamide

• ChemBase ID: 353878
• Molecular Formular: C24H28N4O2
• Molecular Mass: 404.50472
• Monoisotopic Mass: 404.22122616
• SMILES: c1(nc2c(c(n1)C)ccc(c2)OC)N1CC(C(=O)NCc2cc(ccc2)C)CCC1
• Canonical SMILES: COc1ccc2c(c1)nc(nc2C)N1CCCC(C1)C(=O)NCc1cccc(c1)C
• InChI: InChI=1S/C24H28N4O2/c1-16-6-4-7-18(12-16)14-25-23(29)19-8-5-11-28(15-19)24-26-17(2)21-10-9-20(30-3)13-22(21)27-24/h4,6-7,9-10,12-13,19H,5,8,11,14-15H2,1-3H3,(H,25,29)
• InChIKey: RLWVHISALAREGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(7-methoxy-4-methylquinazolin-2-yl)-N-[(3-methylphenyl)methyl]piperidine-3-carboxamide
• IUPAC Traditional name: 1-(7-methoxy-4-methylquinazolin-2-yl)-N-[(3-methylphenyl)methyl]piperidine-3-carboxamide
• Synonyms: 1-(7-methoxy-4-methyl-2-quinazolinyl)-N-(3-methylbenzyl)-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.251138
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.8884537
• LogD (pH = 7.4): 4.0664067
• Log P: 4.069237
• Molar Refractivity: 118.8304 cm^3
• Polarizability: 46.201244 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: 4.96
• LOG S: -6.24
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 4