(1-{[1-(2,3-dimethylquinoxaline-6-carbonyl)piperidin-4-yl]methyl}-1H-1,2,3-triazol-4-yl)methanol

• ChemBase ID: 588210
• Molecular Formular: C20H24N6O2
• Molecular Mass: 380.44356
• Monoisotopic Mass: 380.19607404
• SMILES: n1nc(cn1CC1CCN(C(=O)c2cc3nc(c(nc3cc2)C)C)CC1)CO
• Canonical SMILES: OCc1nnn(c1)CC1CCN(CC1)C(=O)c1ccc2c(c1)nc(c(n2)C)C
• InChI: InChI=1S/C20H24N6O2/c1-13-14(2)22-19-9-16(3-4-18(19)21-13)20(28)25-7-5-15(6-8-25)10-26-11-17(12-27)23-24-26/h3-4,9,11,15,27H,5-8,10,12H2,1-2H3
• InChIKey: MXSJVLJJWGERHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-{[1-(2,3-dimethylquinoxaline-6-carbonyl)piperidin-4-yl]methyl}-1H-1,2,3-triazol-4-yl)methanol
• IUPAC Traditional name: (1-{[1-(2,3-dimethylquinoxaline-6-carbonyl)piperidin-4-yl]methyl}-1,2,3-triazol-4-yl)methanol
• Synonyms: [1-({1-[(2,3-dimethylquinoxalin-6-yl)carbonyl]piperidin-4-yl}methyl)-1H-1,2,3-triazol-4-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.904898
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.4913238
• LogD (pH = 7.4): 0.4913996
• Log P: 0.4914007
• Molar Refractivity: 115.3983 cm^3
• Polarizability: 40.643284 Å^3
• Polar Surface Area: 97.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.09
• LOG S: -3.21
• Polar Surface Area: 97.03 Å^2
• Rotatable Bonds: 4