N-(6-methoxyquinolin-8-yl)-4-(3-methyl-1H-1,2,4-triazol-5-yl)piperidine-1-carboxamide

• ChemBase ID: 834539
• Molecular Formular: C19H22N6O2
• Molecular Mass: 366.41698
• Monoisotopic Mass: 366.18042397
• SMILES: n1c([nH]nc1C)C1CCN(C(=O)Nc2c3c(cc(c2)OC)cccn3)CC1
• Canonical SMILES: COc1cc(NC(=O)N2CCC(CC2)c2[nH]nc(n2)C)c2c(c1)cccn2
• InChI: InChI=1S/C19H22N6O2/c1-12-21-18(24-23-12)13-5-8-25(9-6-13)19(26)22-16-11-15(27-2)10-14-4-3-7-20-17(14)16/h3-4,7,10-11,13H,5-6,8-9H2,1-2H3,(H,22,26)(H,21,23,24)
• InChIKey: GAYKGDUFYBQMKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(6-methoxyquinolin-8-yl)-4-(3-methyl-1H-1,2,4-triazol-5-yl)piperidine-1-carboxamide
• IUPAC Traditional name: N-(6-methoxyquinolin-8-yl)-4-(5-methyl-2H-1,2,4-triazol-3-yl)piperidine-1-carboxamide
• Synonyms: N-(6-methoxyquinolin-8-yl)-4-(3-methyl-1H-1,2,4-triazol-5-yl)piperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.135203
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.0599349
• LogD (pH = 7.4): 2.0567932
• Log P: 2.0645442
• Molar Refractivity: 103.4984 cm^3
• Polarizability: 39.39605 Å^3
• Polar Surface Area: 96.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.29
• LOG S: -3.83
• Polar Surface Area: 96.03 Å^2
• Rotatable Bonds: 3