1-cyclopentanecarbonyl-N-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]piperidine-2-carboxamide

• ChemBase ID: 466757
• Molecular Formular: C23H30N4O2
• Molecular Mass: 394.5099
• Monoisotopic Mass: 394.23687622
• SMILES: n1(nc(cc1C)C)c1ccc(NC(=O)C2N(C(=O)C3CCCC3)CCCC2)cc1
• Canonical SMILES: O=C(C1CCCCN1C(=O)C1CCCC1)Nc1ccc(cc1)n1nc(cc1C)C
• InChI: InChI=1S/C23H30N4O2/c1-16-15-17(2)27(25-16)20-12-10-19(11-13-20)24-22(28)21-9-5-6-14-26(21)23(29)18-7-3-4-8-18/h10-13,15,18,21H,3-9,14H2,1-2H3,(H,24,28)
• InChIKey: PJYMBLIDUSFUGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.352359
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.47604
• LogD (pH = 7.4): 3.4773383
• Log P: 3.477355
• Molar Refractivity: 115.2126 cm^3
• Polarizability: 43.97291 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.9
• LOG S: -6.45
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 4