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

• ChemBase ID: 765735
• Molecular Formular: C22H28N4O
• Molecular Mass: 364.48392
• Monoisotopic Mass: 364.22631154
• SMILES: n1(nccc1)c1ccc(NC(=O)C2CCN(CC3CC=CCC3)CC2)cc1
• Canonical SMILES: O=C(C1CCN(CC1)CC1CCC=CC1)Nc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C22H28N4O/c27-22(24-20-7-9-21(10-8-20)26-14-4-13-23-26)19-11-15-25(16-12-19)17-18-5-2-1-3-6-18/h1-2,4,7-10,13-14,18-19H,3,5-6,11-12,15-17H2,(H,24,27)
• InChIKey: OHIGGIXSAMSZFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(cyclohex-3-en-1-ylmethyl)-N-[4-(1H-pyrazol-1-yl)phenyl]piperidine-4-carboxamide
• IUPAC Traditional name: 1-(cyclohex-3-en-1-ylmethyl)-N-[4-(pyrazol-1-yl)phenyl]piperidine-4-carboxamide
• Synonyms: 1-(3-cyclohexen-1-ylmethyl)-N-[4-(1H-pyrazol-1-yl)phenyl]-4-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.208535
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.0654531
• LogD (pH = 7.4): 0.8728385
• Log P: 3.535762
• Molar Refractivity: 111.8706 cm^3
• Polarizability: 42.388195 Å^3
• Polar Surface Area: 50.16 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: 3.65
• LOG S: -5.19
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 5