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

• ChemBase ID: 823933
• Molecular Formular: C20H25N5O2
• Molecular Mass: 367.4448
• Monoisotopic Mass: 367.20082507
• SMILES: c1(n(ccn1)Cc1ccncc1)C1CN(C(=O)CN2C(=O)CCC2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nccn1Cc1ccncc1)CN1CCCC1=O
• InChI: InChI=1S/C20H25N5O2/c26-18-4-2-11-24(18)15-19(27)23-10-1-3-17(14-23)20-22-9-12-25(20)13-16-5-7-21-8-6-16/h5-9,12,17H,1-4,10-11,13-15H2
• InChIKey: QFSUIFNPUCSZGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.472183
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.9925185
• LogD (pH = 7.4): -0.10854032
• Log P: -0.07685931
• Molar Refractivity: 101.2449 cm^3
• Polarizability: 38.829258 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: -0.27
• LOG S: -1.66
• Polar Surface Area: 71.33 Å^2
• Rotatable Bonds: 5