N-[3-(1H-pyrazol-5-yl)phenyl]-1-[2-(thiophen-3-yl)acetyl]piperidine-4-carboxamide

• ChemBase ID: 642744
• Molecular Formular: C21H22N4O2S
• Molecular Mass: 394.48998
• Monoisotopic Mass: 394.14634696
• SMILES: N1(C(=O)Cc2cscc2)CCC(C(=O)Nc2cc(c3[nH]ncc3)ccc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)Cc1ccsc1)Nc1cccc(c1)c1[nH]ncc1
• InChI: InChI=1S/C21H22N4O2S/c26-20(12-15-7-11-28-14-15)25-9-5-16(6-10-25)21(27)23-18-3-1-2-17(13-18)19-4-8-22-24-19/h1-4,7-8,11,13-14,16H,5-6,9-10,12H2,(H,22,24)(H,23,27)
• InChIKey: FNQCWRFNYVSMBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(1H-pyrazol-5-yl)phenyl]-1-[2-(thiophen-3-yl)acetyl]piperidine-4-carboxamide
• IUPAC Traditional name: N-[3-(2H-pyrazol-3-yl)phenyl]-1-[2-(thiophen-3-yl)acetyl]piperidine-4-carboxamide
• Synonyms: N-[3-(1H-pyrazol-5-yl)phenyl]-1-(3-thienylacetyl)piperidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.934146
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.4105113
• LogD (pH = 7.4): 2.4106543
• Log P: 2.4106686
• Molar Refractivity: 111.4473 cm^3
• Polarizability: 42.723946 Å^3
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.48
• LOG S: -4.19
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 5