3-(2-oxo-2-{4-[2-(2-phenylethyl)-3H-imidazo[4,5-b]pyridin-3-yl]piperidin-1-yl}ethyl)-2,3-dihydro-1H-isoindol-1-one

• ChemBase ID: 762145
• Molecular Formular: C29H29N5O2
• Molecular Mass: 479.57286
• Monoisotopic Mass: 479.23212519
• SMILES: n1(c(nc2c1nccc2)CCc1ccccc1)C1CCN(C(=O)CC2NC(=O)c3c2cccc3)CC1
• Canonical SMILES: O=C(N1CCC(CC1)n1c(CCc2ccccc2)nc2c1nccc2)CC1NC(=O)c2c1cccc2
• InChI: InChI=1S/C29H29N5O2/c35-27(19-25-22-9-4-5-10-23(22)29(36)32-25)33-17-14-21(15-18-33)34-26(13-12-20-7-2-1-3-8-20)31-24-11-6-16-30-28(24)34/h1-11,16,21,25H,12-15,17-19H2,(H,32,36)
• InChIKey: NZLCIQLSBMYQAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-oxo-2-{4-[2-(2-phenylethyl)-3H-imidazo[4,5-b]pyridin-3-yl]piperidin-1-yl}ethyl)-2,3-dihydro-1H-isoindol-1-one
• IUPAC Traditional name: 3-(2-oxo-2-{4-[2-(2-phenylethyl)imidazo[4,5-b]pyridin-3-yl]piperidin-1-yl}ethyl)-2,3-dihydroisoindol-1-one
• Synonyms: 3-(2-oxo-2-{4-[2-(2-phenylethyl)-3H-imidazo[4,5-b]pyridin-3-yl]-1-piperidinyl}ethyl)-1-isoindolinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.245738
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.0845335
• LogD (pH = 7.4): 3.0855289
• Log P: 3.0855417
• Molar Refractivity: 137.545 cm^3
• Polarizability: 53.117603 Å^3
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.63
• LOG S: -6.67
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 6