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

• ChemBase ID: 551465
• Molecular Formular: C16H18F2N4O2
• Molecular Mass: 336.3365264
• Monoisotopic Mass: 336.13978228
• SMILES: n1nc(cn1CC1CCN(C(=O)c2cc(c(cc2)F)F)CC1)CO
• Canonical SMILES: OCc1nnn(c1)CC1CCN(CC1)C(=O)c1ccc(c(c1)F)F
• InChI: InChI=1S/C16H18F2N4O2/c17-14-2-1-12(7-15(14)18)16(24)21-5-3-11(4-6-21)8-22-9-13(10-23)19-20-22/h1-2,7,9,11,23H,3-6,8,10H2
• InChIKey: XYQDDMBYPWIGSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.904898
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1882305
• LogD (pH = 7.4): 1.1882316
• Log P: 1.1882317
• Molar Refractivity: 95.2557 cm^3
• Polarizability: 30.899261 Å^3
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.15
• LOG S: -2.83
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 4