1-(1-oxo-1-{4-[1-(pyridin-3-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}propan-2-yl)pyrrolidin-2-one

• ChemBase ID: 694028
• Molecular Formular: C21H27N5O2
• Molecular Mass: 381.47138
• Monoisotopic Mass: 381.21647513
• SMILES: N1(C(C(=O)N2CCC(c3n(Cc4cnccc4)ccn3)CC2)C)C(=O)CCC1
• Canonical SMILES: O=C(C(N1CCCC1=O)C)N1CCC(CC1)c1nccn1Cc1cccnc1
• InChI: InChI=1S/C21H27N5O2/c1-16(26-10-3-5-19(26)27)21(28)24-11-6-18(7-12-24)20-23-9-13-25(20)15-17-4-2-8-22-14-17/h2,4,8-9,13-14,16,18H,3,5-7,10-12,15H2,1H3
• InChIKey: PWFJFLHJXYGZCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-oxo-1-{4-[1-(pyridin-3-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}propan-2-yl)pyrrolidin-2-one
• IUPAC Traditional name: 1-(1-oxo-1-{4-[1-(pyridin-3-ylmethyl)imidazol-2-yl]piperidin-1-yl}propan-2-yl)pyrrolidin-2-one
• Synonyms: 1-(1-methyl-2-oxo-2-{4-[1-(pyridin-3-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}ethyl)pyrrolidin-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.49276635
• LogD (pH = 7.4): 0.30516446
• Log P: 0.33599746
• Molar Refractivity: 105.8928 cm^3
• Polarizability: 40.668354 Å^3
• Polar Surface Area: 71.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.03
• LOG S: -2.02
• Polar Surface Area: 71.33 Å^2
• Rotatable Bonds: 5