4-fluoro-N-(2-{[1-(furan-2-ylmethyl)piperidin-3-yl]formamido}ethyl)benzamide

• ChemBase ID: 510230
• Molecular Formular: C20H24FN3O3
• Molecular Mass: 373.4212632
• Monoisotopic Mass: 373.18016986
• SMILES: C1(C(=O)NCCNC(=O)c2ccc(cc2)F)CN(Cc2occc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1ccco1)NCCNC(=O)c1ccc(cc1)F
• InChI: InChI=1S/C20H24FN3O3/c21-17-7-5-15(6-8-17)19(25)22-9-10-23-20(26)16-3-1-11-24(13-16)14-18-4-2-12-27-18/h2,4-8,12,16H,1,3,9-11,13-14H2,(H,22,25)(H,23,26)
• InChIKey: GPTOMRMYPQNZLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-N-(2-{[1-(furan-2-ylmethyl)piperidin-3-yl]formamido}ethyl)benzamide
• IUPAC Traditional name: 4-fluoro-N-(2-{[1-(furan-2-ylmethyl)piperidin-3-yl]formamido}ethyl)benzamide
• Synonyms: N-{2-[(4-fluorobenzoyl)amino]ethyl}-1-(2-furylmethyl)-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.330762
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.3056515
• LogD (pH = 7.4): 0.428205
• Log P: 1.63938
• Molar Refractivity: 100.2189 cm^3
• Polarizability: 37.90161 Å^3
• Polar Surface Area: 74.58 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.92
• LOG S: -3.56
• Polar Surface Area: 74.58 Å^2
• Rotatable Bonds: 7