2-chloro-6-fluoro-N-{[1-(1H-imidazol-4-ylmethyl)pyrrolidin-3-yl]methyl}benzamide

• ChemBase ID: 422637
• Molecular Formular: C16H18ClFN4O
• Molecular Mass: 336.7917232
• Monoisotopic Mass: 336.11531712
• SMILES: c1(C(=O)NCC2CN(Cc3nc[nH]c3)CC2)c(Cl)cccc1F
• Canonical SMILES: O=C(c1c(F)cccc1Cl)NCC1CCN(C1)Cc1nc[nH]c1
• InChI: InChI=1S/C16H18ClFN4O/c17-13-2-1-3-14(18)15(13)16(23)20-6-11-4-5-22(8-11)9-12-7-19-10-21-12/h1-3,7,10-11H,4-6,8-9H2,(H,19,21)(H,20,23)
• InChIKey: LCJZAQUDEAEMBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-6-fluoro-N-{[1-(1H-imidazol-4-ylmethyl)pyrrolidin-3-yl]methyl}benzamide
• IUPAC Traditional name: 2-chloro-6-fluoro-N-{[1-(1H-imidazol-4-ylmethyl)pyrrolidin-3-yl]methyl}benzamide
• Synonyms: 2-chloro-6-fluoro-N-{[1-(1H-imidazol-4-ylmethyl)pyrrolidin-3-yl]methyl}benzamide

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 12.038648
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.345417
• LogD (pH = 7.4): 1.1678722
• Log P: 1.5661787
• Molar Refractivity: 87.6688 cm^3
• Polarizability: 33.02792 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 5
• H Acceptors: 3
• H Donor: 2
• Log P: -0.29
• LOG S: -2.72