N-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-1-[(3-fluorophenyl)methyl]-6-oxopiperidine-3-carboxamide

• ChemBase ID: 853270
• Molecular Formular: C21H27FN4O2
• Molecular Mass: 386.4630832
• Monoisotopic Mass: 386.21180434
• SMILES: N1(C(=O)CCC(C1)C(=O)NCCCn1nc(cc1C)C)Cc1cc(F)ccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)Cc1cccc(c1)F)NCCCn1nc(cc1C)C
• InChI: InChI=1S/C21H27FN4O2/c1-15-11-16(2)26(24-15)10-4-9-23-21(28)18-7-8-20(27)25(14-18)13-17-5-3-6-19(22)12-17/h3,5-6,11-12,18H,4,7-10,13-14H2,1-2H3,(H,23,28)
• InChIKey: PSOQYFGYOTYXLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-1-[(3-fluorophenyl)methyl]-6-oxopiperidine-3-carboxamide
• IUPAC Traditional name: N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-[(3-fluorophenyl)methyl]-6-oxopiperidine-3-carboxamide
• Synonyms: N-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-1-(3-fluorobenzyl)-6-oxo-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.982893
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3686086
• LogD (pH = 7.4): 1.3716294
• Log P: 1.3716681
• Molar Refractivity: 116.9884 cm^3
• Polarizability: 40.042366 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.94
• LOG S: -4.9
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 7