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

• ChemBase ID: 817660
• Molecular Formular: C23H26N4O2
• Molecular Mass: 390.47814
• Monoisotopic Mass: 390.20557609
• SMILES: c1(c(=O)n(c(cc1)C)C)C(=O)N1CCC(c2c(cn[nH]2)Cc2ccccc2)CC1
• Canonical SMILES: O=C(c1ccc(n(c1=O)C)C)N1CCC(CC1)c1[nH]ncc1Cc1ccccc1
• InChI: InChI=1S/C23H26N4O2/c1-16-8-9-20(22(28)26(16)2)23(29)27-12-10-18(11-13-27)21-19(15-24-25-21)14-17-6-4-3-5-7-17/h3-9,15,18H,10-14H2,1-2H3,(H,24,25)
• InChIKey: UFQPCHBHNBPHRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.830124
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.179356
• LogD (pH = 7.4): 2.1794763
• Log P: 2.179478
• Molar Refractivity: 116.6157 cm^3
• Polarizability: 42.908607 Å^3
• Polar Surface Area: 69.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.1
• LOG S: -3.84
• Polar Surface Area: 70.99 Å^2
• Rotatable Bonds: 4