N-[1-(4-fluorophenyl)piperidin-4-yl]-4-(hydroxymethyl)pyridine-2-carboxamide

• ChemBase ID: 664020
• Molecular Formular: C18H20FN3O2
• Molecular Mass: 329.3687032
• Monoisotopic Mass: 329.15395512
• SMILES: C(=O)(c1nccc(c1)CO)NC1CCN(c2ccc(cc2)F)CC1
• Canonical SMILES: OCc1ccnc(c1)C(=O)NC1CCN(CC1)c1ccc(cc1)F
• InChI: InChI=1S/C18H20FN3O2/c19-14-1-3-16(4-2-14)22-9-6-15(7-10-22)21-18(24)17-11-13(12-23)5-8-20-17/h1-5,8,11,15,23H,6-7,9-10,12H2,(H,21,24)
• InChIKey: NMWMPYPCTHRBHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(4-fluorophenyl)piperidin-4-yl]-4-(hydroxymethyl)pyridine-2-carboxamide
• IUPAC Traditional name: N-[1-(4-fluorophenyl)piperidin-4-yl]-4-(hydroxymethyl)pyridine-2-carboxamide
• Synonyms: N-[1-(4-fluorophenyl)piperidin-4-yl]-4-(hydroxymethyl)pyridine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.283675
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.443258
• LogD (pH = 7.4): 1.5081255
• Log P: 1.5090185
• Molar Refractivity: 90.4861 cm^3
• Polarizability: 33.62394 Å^3
• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.72
• LOG S: -2.22
• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 4