1-[3-(4-{2-propyl-3H-imidazo[4,5-b]pyridin-3-yl}piperidine-1-carbonyl)phenyl]pyrrolidin-2-one

• ChemBase ID: 863808
• Molecular Formular: C25H29N5O2
• Molecular Mass: 431.53006
• Monoisotopic Mass: 431.23212519
• SMILES: n1(c(nc2c1nccc2)CCC)C1CCN(C(=O)c2cc(N3C(=O)CCC3)ccc2)CC1
• Canonical SMILES: CCCc1nc2c(n1C1CCN(CC1)C(=O)c1cccc(c1)N1CCCC1=O)nccc2
• InChI: InChI=1S/C25H29N5O2/c1-2-6-22-27-21-9-4-13-26-24(21)30(22)19-11-15-28(16-12-19)25(32)18-7-3-8-20(17-18)29-14-5-10-23(29)31/h3-4,7-9,13,17,19H,2,5-6,10-12,14-16H2,1H3
• InChIKey: RYQMBFXZYFOQHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(4-{2-propyl-3H-imidazo[4,5-b]pyridin-3-yl}piperidine-1-carbonyl)phenyl]pyrrolidin-2-one
• IUPAC Traditional name: 1-[3-(4-{2-propylimidazo[4,5-b]pyridin-3-yl}piperidine-1-carbonyl)phenyl]pyrrolidin-2-one
• Synonyms: 1-(3-{[4-(2-propyl-3H-imidazo[4,5-b]pyridin-3-yl)-1-piperidinyl]carbonyl}phenyl)-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.3367977
• LogD (pH = 7.4): 2.3377807
• Log P: 2.3377934
• Molar Refractivity: 122.5965 cm^3
• Polarizability: 47.271896 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: 5
• H Donor: 0
• Log P: 2.49
• LOG S: -5.7
• Polar Surface Area: 71.33 Å^2
• Rotatable Bonds: 3