2-[(4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidin-1-yl)methyl]quinolin-8-ol

• ChemBase ID: 724115
• Molecular Formular: C22H27N5O
• Molecular Mass: 377.48268
• Monoisotopic Mass: 377.22156051
• SMILES: n12c(nnc1CCCCC2)C1CCN(Cc2nc3c(O)cccc3cc2)CC1
• Canonical SMILES: Oc1cccc2c1nc(cc2)CN1CCC(CC1)c1nnc2n1CCCCC2
• InChI: InChI=1S/C22H27N5O/c28-19-6-4-5-16-8-9-18(23-21(16)19)15-26-13-10-17(11-14-26)22-25-24-20-7-2-1-3-12-27(20)22/h4-6,8-9,17,28H,1-3,7,10-15H2
• InChIKey: AVNBOAIOFOBPFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidin-1-yl)methyl]quinolin-8-ol
• IUPAC Traditional name: 2-[(4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidin-1-yl)methyl]quinolin-8-ol
• Synonyms: 2-{[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methyl}quinolin-8-ol

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 67.07 Å^2
• Rotatable Bonds: 3
• H Acceptors: 5
• H Donor: 1
• Log P: 2.32
• LOG S: -2.35

JChem

• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 9.324155
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.5542367
• LogD (pH = 7.4): 2.2187438
• Log P: 2.464976
• Molar Refractivity: 110.8233 cm^3
• Polarizability: 43.1754 Å^3
• Polar Surface Area: 67.07 Å^2