N-[(4-fluorophenyl)methyl]-3-[1-(1H-imidazol-2-ylmethyl)piperidin-4-yl]propanamide

• ChemBase ID: 782938
• Molecular Formular: C19H25FN4O
• Molecular Mass: 344.4264032
• Monoisotopic Mass: 344.20123966
• SMILES: n1c([nH]cc1)CN1CCC(CCC(=O)NCc2ccc(F)cc2)CC1
• Canonical SMILES: O=C(NCc1ccc(cc1)F)CCC1CCN(CC1)Cc1ncc[nH]1
• InChI: InChI=1S/C19H25FN4O/c20-17-4-1-16(2-5-17)13-23-19(25)6-3-15-7-11-24(12-8-15)14-18-21-9-10-22-18/h1-2,4-5,9-10,15H,3,6-8,11-14H2,(H,21,22)(H,23,25)
• InChIKey: GKCVDQMBQFYLQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-fluorophenyl)methyl]-3-[1-(1H-imidazol-2-ylmethyl)piperidin-4-yl]propanamide
• IUPAC Traditional name: N-[(4-fluorophenyl)methyl]-3-[1-(1H-imidazol-2-ylmethyl)piperidin-4-yl]propanamide
• Synonyms: N-(4-fluorobenzyl)-3-[1-(1H-imidazol-2-ylmethyl)piperidin-4-yl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.61609
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.013035785
• LogD (pH = 7.4): 1.508422
• Log P: 1.8595283
• Molar Refractivity: 95.9884 cm^3
• Polarizability: 36.81227 Å^3
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.41
• LOG S: -2.92
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 7