1-(2-{4-[4-(3-methoxyphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-2-oxoethyl)pyrrolidin-2-one

• ChemBase ID: 623357
• Molecular Formular: C21H26N4O3
• Molecular Mass: 382.45614
• Monoisotopic Mass: 382.20049071
• SMILES: c1(c([nH]nc1)C1CCN(C(=O)CN2C(=O)CCC2)CC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1cn[nH]c1C1CCN(CC1)C(=O)CN1CCCC1=O
• InChI: InChI=1S/C21H26N4O3/c1-28-17-5-2-4-16(12-17)18-13-22-23-21(18)15-7-10-24(11-8-15)20(27)14-25-9-3-6-19(25)26/h2,4-5,12-13,15H,3,6-11,14H2,1H3,(H,22,23)
• InChIKey: OENNHSSYKIGYIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-{4-[4-(3-methoxyphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-2-oxoethyl)pyrrolidin-2-one
• IUPAC Traditional name: 1-(2-{4-[4-(3-methoxyphenyl)-2H-pyrazol-3-yl]piperidin-1-yl}-2-oxoethyl)pyrrolidin-2-one
• Synonyms: 1-(2-{4-[4-(3-methoxyphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-2-oxoethyl)pyrrolidin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.060722
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6693684
• LogD (pH = 7.4): 0.66943336
• Log P: 0.66943425
• Molar Refractivity: 106.8817 cm^3
• Polarizability: 41.81658 Å^3
• Polar Surface Area: 78.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.62
• LOG S: -3.37
• Polar Surface Area: 78.53 Å^2
• Rotatable Bonds: 5