1-{4-[2-(cyclopentylmethyl)-3H-imidazo[4,5-b]pyridin-3-yl]piperidin-1-yl}pentane-1,4-dione

• ChemBase ID: 635144
• Molecular Formular: C22H30N4O2
• Molecular Mass: 382.4992
• Monoisotopic Mass: 382.23687622
• SMILES: n1(c(nc2c1nccc2)CC1CCCC1)C1CCN(C(=O)CCC(=O)C)CC1
• Canonical SMILES: CC(=O)CCC(=O)N1CCC(CC1)n1c(CC2CCCC2)nc2c1nccc2
• InChI: InChI=1S/C22H30N4O2/c1-16(27)8-9-21(28)25-13-10-18(11-14-25)26-20(15-17-5-2-3-6-17)24-19-7-4-12-23-22(19)26/h4,7,12,17-18H,2-3,5-6,8-11,13-15H2,1H3
• InChIKey: ACHYRXZCTCQGIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[2-(cyclopentylmethyl)-3H-imidazo[4,5-b]pyridin-3-yl]piperidin-1-yl}pentane-1,4-dione
• IUPAC Traditional name: 1-{4-[2-(cyclopentylmethyl)imidazo[4,5-b]pyridin-3-yl]piperidin-1-yl}pentane-1,4-dione
• Synonyms: 5-{4-[2-(cyclopentylmethyl)-3H-imidazo[4,5-b]pyridin-3-yl]-1-piperidinyl}-5-oxo-2-pentanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.65117
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.0208182
• LogD (pH = 7.4): 2.0217464
• Log P: 2.021758
• Molar Refractivity: 107.4446 cm^3
• Polarizability: 42.298286 Å^3
• Polar Surface Area: 68.09 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.0
• LOG S: -4.14
• Polar Surface Area: 68.09 Å^2
• Rotatable Bonds: 6