1-(2-oxo-2-{4-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}ethyl)pyrrolidin-2-one

• ChemBase ID: 849544
• Molecular Formular: C16H24N4O2
• Molecular Mass: 304.38736
• Monoisotopic Mass: 304.18992603
• SMILES: N1(C(=O)CCC1)CC(=O)N1CCC(CC1)CCn1nccc1
• Canonical SMILES: O=C(N1CCC(CC1)CCn1cccn1)CN1CCCC1=O
• InChI: InChI=1S/C16H24N4O2/c21-15-3-1-8-19(15)13-16(22)18-10-4-14(5-11-18)6-12-20-9-2-7-17-20/h2,7,9,14H,1,3-6,8,10-13H2
• InChIKey: YEDVRBMPRZHXOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-oxo-2-{4-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}ethyl)pyrrolidin-2-one
• IUPAC Traditional name: 1-(2-oxo-2-{4-[2-(pyrazol-1-yl)ethyl]piperidin-1-yl}ethyl)pyrrolidin-2-one
• Synonyms: 1-(2-oxo-2-{4-[2-(1H-pyrazol-1-yl)ethyl]-1-piperidinyl}ethyl)-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.479137
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.1727184
• LogD (pH = 7.4): -0.17258391
• Log P: -0.1725822
• Molar Refractivity: 94.7752 cm^3
• Polarizability: 31.98222 Å^3
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.51
• LOG S: -1.86
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 5