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

• ChemBase ID: 546940
• Molecular Formular: C23H26N4O2
• Molecular Mass: 390.47814
• Monoisotopic Mass: 390.20557609
• SMILES: c1(c(=O)n(c(cc1)C)CC)C(=O)N1CC(c2c(cn[nH]2)c2ccccc2)CCC1
• Canonical SMILES: CCn1c(C)ccc(c1=O)C(=O)N1CCCC(C1)c1[nH]ncc1c1ccccc1
• InChI: InChI=1S/C23H26N4O2/c1-3-27-16(2)11-12-19(23(27)29)22(28)26-13-7-10-18(15-26)21-20(14-24-25-21)17-8-5-4-6-9-17/h4-6,8-9,11-12,14,18H,3,7,10,13,15H2,1-2H3,(H,24,25)
• InChIKey: BQWHJTWCZLRTKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.236489
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1332073
• LogD (pH = 7.4): 2.1332731
• Log P: 2.1332738
• Molar Refractivity: 116.6645 cm^3
• Polarizability: 44.350334 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: 2.61
• LOG S: -4.28
• Polar Surface Area: 70.99 Å^2
• Rotatable Bonds: 4