1-{4-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-2-(4-hydroxypiperidin-1-yl)ethan-1-one

• ChemBase ID: 498120
• Molecular Formular: C21H27FN4O2
• Molecular Mass: 386.4630832
• Monoisotopic Mass: 386.21180434
• SMILES: c1(c([nH]nc1)C1CCN(C(=O)CN2CCC(CC2)O)CC1)c1cc(F)ccc1
• Canonical SMILES: OC1CCN(CC1)CC(=O)N1CCC(CC1)c1[nH]ncc1c1cccc(c1)F
• InChI: InChI=1S/C21H27FN4O2/c22-17-3-1-2-16(12-17)19-13-23-24-21(19)15-4-10-26(11-5-15)20(28)14-25-8-6-18(27)7-9-25/h1-3,12-13,15,18,27H,4-11,14H2,(H,23,24)
• InChIKey: NJCYHKQTSLQEQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-2-(4-hydroxypiperidin-1-yl)ethan-1-one
• IUPAC Traditional name: 1-{4-[4-(3-fluorophenyl)-2H-pyrazol-3-yl]piperidin-1-yl}-2-(4-hydroxypiperidin-1-yl)ethanone
• Synonyms: 1-(2-{4-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-2-oxoethyl)piperidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.955853
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.0778316
• LogD (pH = 7.4): 0.52414167
• Log P: 0.8339698
• Molar Refractivity: 107.1927 cm^3
• Polarizability: 41.732265 Å^3
• Polar Surface Area: 72.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.75
• LOG S: -3.51
• Polar Surface Area: 72.46 Å^2
• Rotatable Bonds: 4