6,8-dimethyl-2-{[4-(1H-1,2,4-triazole-3-carbonyl)piperazin-1-yl]methyl}quinolin-4-ol

• ChemBase ID: 668186
• Molecular Formular: C19H22N6O2
• Molecular Mass: 366.41698
• Monoisotopic Mass: 366.18042397
• SMILES: c1(C(=O)N2CCN(Cc3nc4c(c(c3)O)cc(cc4C)C)CC2)nc[nH]n1
• Canonical SMILES: Cc1cc(C)c2c(c1)c(O)cc(n2)CN1CCN(CC1)C(=O)c1n[nH]cn1
• InChI: InChI=1S/C19H22N6O2/c1-12-7-13(2)17-15(8-12)16(26)9-14(22-17)10-24-3-5-25(6-4-24)19(27)18-20-11-21-23-18/h7-9,11H,3-6,10H2,1-2H3,(H,22,26)(H,20,21,23)
• InChIKey: FZESNEITVBEWDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,8-dimethyl-2-{[4-(1H-1,2,4-triazole-3-carbonyl)piperazin-1-yl]methyl}quinolin-4-ol
• IUPAC Traditional name: 6,8-dimethyl-2-{[4-(1H-1,2,4-triazole-3-carbonyl)piperazin-1-yl]methyl}quinolin-4-ol
• Synonyms: 6,8-dimethyl-2-{[4-(1H-1,2,4-triazol-3-ylcarbonyl)piperazin-1-yl]methyl}quinolin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.224423
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.998108
• LogD (pH = 7.4): 2.0799518
• Log P: 2.1416101
• Molar Refractivity: 103.5773 cm^3
• Polarizability: 39.44366 Å^3
• Polar Surface Area: 98.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.01
• LOG S: -2.73
• Polar Surface Area: 98.24 Å^2
• Rotatable Bonds: 3