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

• ChemBase ID: 563388
• Molecular Formular: C22H24N4O
• Molecular Mass: 360.45216
• Monoisotopic Mass: 360.19501141
• SMILES: C(=O)(C1CN(Cc2ccccc2)CCC1)Nc1ccc(c2[nH]ncc2)cc1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1ccccc1)Nc1ccc(cc1)c1ccn[nH]1
• InChI: InChI=1S/C22H24N4O/c27-22(24-20-10-8-18(9-11-20)21-12-13-23-25-21)19-7-4-14-26(16-19)15-17-5-2-1-3-6-17/h1-3,5-6,8-13,19H,4,7,14-16H2,(H,23,25)(H,24,27)
• InChIKey: MFAIEJNNKYQMKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.103492
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.19645669
• LogD (pH = 7.4): 1.7349275
• Log P: 3.449373
• Molar Refractivity: 109.807 cm^3
• Polarizability: 42.60136 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: 4.16
• LOG S: -4.62
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 5