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

• ChemBase ID: 560734
• Molecular Formular: C16H18ClFN4O2
• Molecular Mass: 352.7911232
• Monoisotopic Mass: 352.11023174
• SMILES: c1(C(=O)N2CCC(Cn3nnc(c3)CO)CC2)c(cc(cc1)Cl)F
• Canonical SMILES: OCc1nnn(c1)CC1CCN(CC1)C(=O)c1ccc(cc1F)Cl
• InChI: InChI=1S/C16H18ClFN4O2/c17-12-1-2-14(15(18)7-12)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: STRUIRZJEDKBGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-{[1-(4-chloro-2-fluorobenzoyl)piperidin-4-yl]methyl}-1H-1,2,3-triazol-4-yl)methanol
• IUPAC Traditional name: (1-{[1-(4-chloro-2-fluorobenzoyl)piperidin-4-yl]methyl}-1,2,3-triazol-4-yl)methanol
• Synonyms: (1-{[1-(4-chloro-2-fluorobenzoyl)-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): 1.6495733
• LogD (pH = 7.4): 1.6495743
• Log P: 1.6495744
• Molar Refractivity: 99.8441 cm^3
• Polarizability: 33.074917 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: 0.49
• LOG S: -2.19
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 4