2-{3-[(2-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl}-N-(propan-2-yl)pyridine-4-carboxamide

• ChemBase ID: 652612
• Molecular Formular: C22H28FN3O2
• Molecular Mass: 385.4750232
• Monoisotopic Mass: 385.21655537
• SMILES: N1(c2cc(C(=O)NC(C)C)ccn2)CC(Cc2c(F)cccc2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)c1nccc(c1)C(=O)NC(C)C)Cc1ccccc1F
• InChI: InChI=1S/C22H28FN3O2/c1-16(2)25-21(28)17-8-10-24-20(12-17)26-11-5-9-22(14-26,15-27)13-18-6-3-4-7-19(18)23/h3-4,6-8,10,12,16,27H,5,9,11,13-15H2,1-2H3,(H,25,28)
• InChIKey: OKWQXJCXOXGYID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3-[(2-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl}-N-(propan-2-yl)pyridine-4-carboxamide
• IUPAC Traditional name: 2-{3-[(2-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl}-N-isopropylpyridine-4-carboxamide
• Synonyms: 2-[3-(2-fluorobenzyl)-3-(hydroxymethyl)piperidin-1-yl]-N-isopropylisonicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.33029
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.279418
• LogD (pH = 7.4): 3.338604
• Log P: 3.3394175
• Molar Refractivity: 109.4845 cm^3
• Polarizability: 40.892513 Å^3
• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.81
• LOG S: -2.7
• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 6