2-fluoro-N-{3-[3-(1H-imidazol-1-ylmethyl)piperidin-1-yl]-3-oxopropyl}benzamide

• ChemBase ID: 342371
• Molecular Formular: C19H23FN4O2
• Molecular Mass: 358.4099232
• Monoisotopic Mass: 358.18050422
• SMILES: N1(C(=O)CCNC(=O)c2c(F)cccc2)CC(Cn2cncc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)Cn1cncc1)CCNC(=O)c1ccccc1F
• InChI: InChI=1S/C19H23FN4O2/c20-17-6-2-1-5-16(17)19(26)22-8-7-18(25)24-10-3-4-15(13-24)12-23-11-9-21-14-23/h1-2,5-6,9,11,14-15H,3-4,7-8,10,12-13H2,(H,22,26)
• InChIKey: IEQUKEXMGNBXCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-N-{3-[3-(1H-imidazol-1-ylmethyl)piperidin-1-yl]-3-oxopropyl}benzamide
• IUPAC Traditional name: 2-fluoro-N-{3-[3-(imidazol-1-ylmethyl)piperidin-1-yl]-3-oxopropyl}benzamide
• Synonyms: 2-fluoro-N-{3-[3-(1H-imidazol-1-ylmethyl)-1-piperidinyl]-3-oxopropyl}benzamide (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.259924
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.43032628
• LogD (pH = 7.4): 0.8945371
• Log P: 0.96291566
• Molar Refractivity: 96.7408 cm^3
• Polarizability: 36.32893 Å^3
• Polar Surface Area: 67.23 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: 0.61
• LOG S: -2.33
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 6