N-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-[(3-fluorophenyl)methyl]-6-oxopiperidine-3-carboxamide

• ChemBase ID: 437097
• Molecular Formular: C19H23FN4O2
• Molecular Mass: 358.4099232
• Monoisotopic Mass: 358.18050422
• SMILES: N1(C(=O)CCC(C(=O)NCc2c(n(nc2)C)C)C1)Cc1cc(F)ccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)Cc1cccc(c1)F)NCc1cnn(c1C)C
• InChI: InChI=1S/C19H23FN4O2/c1-13-16(10-22-23(13)2)9-21-19(26)15-6-7-18(25)24(12-15)11-14-4-3-5-17(20)8-14/h3-5,8,10,15H,6-7,9,11-12H2,1-2H3,(H,21,26)
• InChIKey: MZOSRWSCEODLPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-[(3-fluorophenyl)methyl]-6-oxopiperidine-3-carboxamide
• IUPAC Traditional name: N-[(1,5-dimethylpyrazol-4-yl)methyl]-1-[(3-fluorophenyl)methyl]-6-oxopiperidine-3-carboxamide
• Synonyms: N-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-(3-fluorobenzyl)-6-oxo-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.669049
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1028507
• LogD (pH = 7.4): 1.1030874
• Log P: 1.1030904
• Molar Refractivity: 108.0551 cm^3
• Polarizability: 36.3721 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.91
• LOG S: -3.81
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 5