6-oxo-1-(3-phenylpropyl)-N-[2-(1H-pyrazol-1-yl)ethyl]piperidine-3-carboxamide

• ChemBase ID: 419312
• Molecular Formular: C20H26N4O2
• Molecular Mass: 354.44604
• Monoisotopic Mass: 354.20557609
• SMILES: N1(C(=O)CCC(C(=O)NCCn2nccc2)C1)CCCc1ccccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCCc1ccccc1)NCCn1cccn1
• InChI: InChI=1S/C20H26N4O2/c25-19-10-9-18(20(26)21-12-15-24-14-5-11-22-24)16-23(19)13-4-8-17-6-2-1-3-7-17/h1-3,5-7,11,14,18H,4,8-10,12-13,15-16H2,(H,21,26)
• InChIKey: YIBXFZKNBJKSEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-oxo-1-(3-phenylpropyl)-N-[2-(1H-pyrazol-1-yl)ethyl]piperidine-3-carboxamide
• IUPAC Traditional name: 6-oxo-1-(3-phenylpropyl)-N-[2-(pyrazol-1-yl)ethyl]piperidine-3-carboxamide
• Synonyms: 6-oxo-1-(3-phenylpropyl)-N-[2-(1H-pyrazol-1-yl)ethyl]-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.46436
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.571172
• LogD (pH = 7.4): 1.5713031
• Log P: 1.5713048
• Molar Refractivity: 111.5214 cm^3
• Polarizability: 38.67673 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.84
• LOG S: -3.61
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 8