3-[4-(3-benzyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]piperidin-2-one

• ChemBase ID: 608200
• Molecular Formular: C21H26N4O2
• Molecular Mass: 366.45674
• Monoisotopic Mass: 366.20557609
• SMILES: C(=O)(C1C(=O)NCCC1)N1CCC(c2[nH]nc(c2)Cc2ccccc2)CC1
• Canonical SMILES: O=C(C1CCCNC1=O)N1CCC(CC1)c1[nH]nc(c1)Cc1ccccc1
• InChI: InChI=1S/C21H26N4O2/c26-20-18(7-4-10-22-20)21(27)25-11-8-16(9-12-25)19-14-17(23-24-19)13-15-5-2-1-3-6-15/h1-3,5-6,14,16,18H,4,7-13H2,(H,22,26)(H,23,24)
• InChIKey: WIYRUHDWTWEHNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(3-benzyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]piperidin-2-one
• IUPAC Traditional name: 3-[4-(5-benzyl-2H-pyrazol-3-yl)piperidine-1-carbonyl]piperidin-2-one
• Synonyms: 3-{[4-(3-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]carbonyl}piperidin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.263654
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.6226987
• LogD (pH = 7.4): 1.6231717
• Log P: 1.6231784
• Molar Refractivity: 104.5071 cm^3
• Polarizability: 39.708866 Å^3
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.99
• LOG S: -2.72
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 4