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

• ChemBase ID: 588995
• Molecular Formular: C20H22N4OS
• Molecular Mass: 366.47988
• Monoisotopic Mass: 366.15143234
• SMILES: C(=O)(C1CN(Cc2cscc2)CCC1)Nc1ccc(c2[nH]ncc2)cc1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1ccsc1)Nc1ccc(cc1)c1[nH]ncc1
• InChI: InChI=1S/C20H22N4OS/c25-20(17-2-1-10-24(13-17)12-15-8-11-26-14-15)22-18-5-3-16(4-6-18)19-7-9-21-23-19/h3-9,11,14,17H,1-2,10,12-13H2,(H,21,23)(H,22,25)
• InChIKey: AJRJCTRTESCJDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.103246
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.17109129
• LogD (pH = 7.4): 1.8615196
• Log P: 3.229815
• Molar Refractivity: 106.9128 cm^3
• Polarizability: 41.20554 Å^3
• Polar Surface Area: 61.02 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: 3.81
• LOG S: -4.6
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 5