6-[4-(3-benzyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]-1,2-dihydropyridin-2-one

• ChemBase ID: 501679
• Molecular Formular: C21H22N4O2
• Molecular Mass: 362.42498
• Monoisotopic Mass: 362.17427596
• SMILES: c1(C(=O)N2CCC(c3[nH]nc(c3)Cc3ccccc3)CC2)[nH]c(=O)ccc1
• Canonical SMILES: O=c1cccc([nH]1)C(=O)N1CCC(CC1)c1[nH]nc(c1)Cc1ccccc1
• InChI: InChI=1S/C21H22N4O2/c26-20-8-4-7-18(22-20)21(27)25-11-9-16(10-12-25)19-14-17(23-24-19)13-15-5-2-1-3-6-15/h1-8,14,16H,9-13H2,(H,22,26)(H,23,24)
• InChIKey: LBSQVWUBHSYDGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[4-(3-benzyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 6-[4-(5-benzyl-2H-pyrazol-3-yl)piperidine-1-carbonyl]-1H-pyridin-2-one
• Synonyms: 6-{[4-(3-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]carbonyl}pyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.5685215
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.6675152
• LogD (pH = 7.4): 1.6654218
• Log P: 1.6680285
• Molar Refractivity: 106.7071 cm^3
• Polarizability: 39.22362 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: 1.16
• LOG S: -2.83
• Polar Surface Area: 81.85 Å^2
• Rotatable Bonds: 4