N-[(4-fluorophenyl)methyl]-3-[1-(1H-imidazole-5-carbonyl)piperidin-4-yl]propanamide

• ChemBase ID: 542239
• Molecular Formular: C19H23FN4O2
• Molecular Mass: 358.4099232
• Monoisotopic Mass: 358.18050422
• SMILES: c1(C(=O)N2CCC(CC2)CCC(=O)NCc2ccc(F)cc2)[nH]cnc1
• Canonical SMILES: O=C(NCc1ccc(cc1)F)CCC1CCN(CC1)C(=O)c1cnc[nH]1
• InChI: InChI=1S/C19H23FN4O2/c20-16-4-1-15(2-5-16)11-22-18(25)6-3-14-7-9-24(10-8-14)19(26)17-12-21-13-23-17/h1-2,4-5,12-14H,3,6-11H2,(H,21,23)(H,22,25)
• InChIKey: CBNVJKPHPJAARM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-fluorophenyl)methyl]-3-[1-(1H-imidazole-5-carbonyl)piperidin-4-yl]propanamide
• IUPAC Traditional name: N-[(4-fluorophenyl)methyl]-3-[1-(3H-imidazole-4-carbonyl)piperidin-4-yl]propanamide
• Synonyms: N-(4-fluorobenzyl)-3-[1-(1H-imidazol-5-ylcarbonyl)piperidin-4-yl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.449508
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.91904044
• LogD (pH = 7.4): 1.0570225
• Log P: 1.0629586
• Molar Refractivity: 96.868 cm^3
• Polarizability: 36.332348 Å^3
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.53
• LOG S: -2.27
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 6