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

• ChemBase ID: 861116
• Molecular Formular: C18H28N4O2
• Molecular Mass: 332.44052
• Monoisotopic Mass: 332.22122616
• SMILES: N1(C(=O)CCCn2cncc2)C(CCN2C(=O)CCC2)CCCC1
• Canonical SMILES: O=C(N1CCCCC1CCN1CCCC1=O)CCCn1cncc1
• InChI: InChI=1S/C18H28N4O2/c23-17-6-4-11-21(17)13-8-16-5-1-2-12-22(16)18(24)7-3-10-20-14-9-19-15-20/h9,14-16H,1-8,10-13H2
• InChIKey: JOGUSFFKSIIWFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.36771142
• LogD (pH = 7.4): 0.09645511
• Log P: 0.16515338
• Molar Refractivity: 92.9273 cm^3
• Polarizability: 35.73841 Å^3
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.47
• LOG S: -2.03
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 7