1-{[2-(4-methoxyphenyl)-8-methylquinolin-3-yl]methyl}piperidine-3-carboxamide

• ChemBase ID: 678052
• Molecular Formular: C24H27N3O2
• Molecular Mass: 389.49008
• Monoisotopic Mass: 389.21032712
• SMILES: n1c(c(cc2c1c(ccc2)C)CN1CC(C(=O)N)CCC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1nc2c(C)cccc2cc1CN1CCCC(C1)C(=O)N
• InChI: InChI=1S/C24H27N3O2/c1-16-5-3-6-18-13-20(15-27-12-4-7-19(14-27)24(25)28)23(26-22(16)18)17-8-10-21(29-2)11-9-17/h3,5-6,8-11,13,19H,4,7,12,14-15H2,1-2H3,(H2,25,28)
• InChIKey: AQCLYNMQKFJXAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[2-(4-methoxyphenyl)-8-methylquinolin-3-yl]methyl}piperidine-3-carboxamide
• IUPAC Traditional name: 1-{[2-(4-methoxyphenyl)-8-methylquinolin-3-yl]methyl}piperidine-3-carboxamide
• Synonyms: 1-{[2-(4-methoxyphenyl)-8-methyl-3-quinolinyl]methyl}-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.291077
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5060082
• LogD (pH = 7.4): 1.8152477
• Log P: 3.8831985
• Molar Refractivity: 114.8407 cm^3
• Polarizability: 47.15368 Å^3
• Polar Surface Area: 68.45 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: 2.85
• LOG S: -4.47
• Polar Surface Area: 68.45 Å^2
• Rotatable Bonds: 5