4-fluoro-N-[(1-{[3-(1H-pyrazol-1-yl)phenyl]methyl}piperidin-3-yl)methyl]benzamide

• ChemBase ID: 853335
• Molecular Formular: C23H25FN4O
• Molecular Mass: 392.4692032
• Monoisotopic Mass: 392.20123966
• SMILES: n1(nccc1)c1cc(CN2CC(CNC(=O)c3ccc(cc3)F)CCC2)ccc1
• Canonical SMILES: Fc1ccc(cc1)C(=O)NCC1CCCN(C1)Cc1cccc(c1)n1cccn1
• InChI: InChI=1S/C23H25FN4O/c24-21-9-7-20(8-10-21)23(29)25-15-19-5-2-12-27(17-19)16-18-4-1-6-22(14-18)28-13-3-11-26-28/h1,3-4,6-11,13-14,19H,2,5,12,15-17H2,(H,25,29)
• InChIKey: GIPYLXCGONKMHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-N-[(1-{[3-(1H-pyrazol-1-yl)phenyl]methyl}piperidin-3-yl)methyl]benzamide
• IUPAC Traditional name: 4-fluoro-N-[(1-{[3-(pyrazol-1-yl)phenyl]methyl}piperidin-3-yl)methyl]benzamide
• Synonyms: 4-fluoro-N-({1-[3-(1H-pyrazol-1-yl)benzyl]-3-piperidinyl}methyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.762904
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.40734172
• LogD (pH = 7.4): 2.0619273
• Log P: 3.5295193
• Molar Refractivity: 113.3941 cm^3
• Polarizability: 43.163956 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.73
• LOG S: -5.55
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 6