1-(2-{1-[3-(1H-pyrazol-1-yl)propanoyl]piperidin-2-yl}ethyl)pyrrolidin-2-one

• ChemBase ID: 685220
• Molecular Formular: C17H26N4O2
• Molecular Mass: 318.41394
• Monoisotopic Mass: 318.20557609
• SMILES: N1(C(=O)CCn2nccc2)C(CCN2C(=O)CCC2)CCCC1
• Canonical SMILES: O=C(N1CCCCC1CCN1CCCC1=O)CCn1cccn1
• InChI: InChI=1S/C17H26N4O2/c22-16-6-3-10-19(16)13-7-15-5-1-2-12-21(15)17(23)8-14-20-11-4-9-18-20/h4,9,11,15H,1-3,5-8,10,12-14H2
• InChIKey: TYZLOEZBPCMPFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-{1-[3-(1H-pyrazol-1-yl)propanoyl]piperidin-2-yl}ethyl)pyrrolidin-2-one
• IUPAC Traditional name: 1-(2-{1-[3-(pyrazol-1-yl)propanoyl]piperidin-2-yl}ethyl)pyrrolidin-2-one
• Synonyms: 1-(2-{1-[3-(1H-pyrazol-1-yl)propanoyl]-2-piperidinyl}ethyl)-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.19901109
• LogD (pH = 7.4): 0.1991445
• Log P: 0.1991462
• Molar Refractivity: 99.2242 cm^3
• Polarizability: 33.895786 Å^3
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.63
• LOG S: -2.06
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 6