4-fluoro-N-[(1-{[2-(furan-2-yl)phenyl]methyl}piperidin-3-yl)methyl]benzamide

• ChemBase ID: 494131
• Molecular Formular: C24H25FN2O2
• Molecular Mass: 392.4659032
• Monoisotopic Mass: 392.19000627
• SMILES: N1(Cc2c(c3occc3)cccc2)CC(CNC(=O)c2ccc(cc2)F)CCC1
• Canonical SMILES: Fc1ccc(cc1)C(=O)NCC1CCCN(C1)Cc1ccccc1c1ccco1
• InChI: InChI=1S/C24H25FN2O2/c25-21-11-9-19(10-12-21)24(28)26-15-18-5-3-13-27(16-18)17-20-6-1-2-7-22(20)23-8-4-14-29-23/h1-2,4,6-12,14,18H,3,5,13,15-17H2,(H,26,28)
• InChIKey: SIXUVQIMABKYPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-N-[(1-{[2-(furan-2-yl)phenyl]methyl}piperidin-3-yl)methyl]benzamide
• IUPAC Traditional name: 4-fluoro-N-[(1-{[2-(furan-2-yl)phenyl]methyl}piperidin-3-yl)methyl]benzamide
• Synonyms: 4-fluoro-N-({1-[2-(2-furyl)benzyl]-3-piperidinyl}methyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.762904
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.98750204
• LogD (pH = 7.4): 2.6126082
• Log P: 4.1511726
• Molar Refractivity: 112.5595 cm^3
• Polarizability: 43.906815 Å^3
• Polar Surface Area: 45.48 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.64
• LOG S: -5.35
• Polar Surface Area: 45.48 Å^2
• Rotatable Bonds: 6