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

• ChemBase ID: 429098
• Molecular Formular: C20H26N4O2
• Molecular Mass: 354.44604
• Monoisotopic Mass: 354.20557609
• SMILES: N1(C(=O)CCC(C(=O)NCCCn2nccc2)C1)CCc1ccccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCc1ccccc1)NCCCn1cccn1
• InChI: InChI=1S/C20H26N4O2/c25-19-9-8-18(16-23(19)15-10-17-6-2-1-3-7-17)20(26)21-11-4-13-24-14-5-12-22-24/h1-3,5-7,12,14,18H,4,8-11,13,15-16H2,(H,21,26)
• InChIKey: UOVHUXIOEBUAQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.601248
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1865596
• LogD (pH = 7.4): 1.1866941
• Log P: 1.1866958
• Molar Refractivity: 111.7858 cm^3
• Polarizability: 38.676617 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: 1.64
• LOG S: -3.65
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 8