(2E)-3-(2-chlorophenyl)-1-(4-{2-cyclobutyl-3H-imidazo[4,5-b]pyridin-3-yl}piperidin-1-yl)prop-2-en-1-one

• ChemBase ID: 374869
• Molecular Formular: C24H25ClN4O
• Molecular Mass: 420.9345
• Monoisotopic Mass: 420.17168912
• SMILES: c1(n(c2c(n1)cccn2)C1CCN(C(=O)/C=C/c2c(Cl)cccc2)CC1)C1CCC1
• Canonical SMILES: O=C(N1CCC(CC1)n1c(nc2c1nccc2)C1CCC1)/C=C/c1ccccc1Cl
• InChI: InChI=1S/C24H25ClN4O/c25-20-8-2-1-5-17(20)10-11-22(30)28-15-12-19(13-16-28)29-23(18-6-3-7-18)27-21-9-4-14-26-24(21)29/h1-2,4-5,8-11,14,18-19H,3,6-7,12-13,15-16H2/b11-10+
• InChIKey: LQTYCNKEZIGCJK-ZHACJKMWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(2-chlorophenyl)-1-(4-{2-cyclobutyl-3H-imidazo[4,5-b]pyridin-3-yl}piperidin-1-yl)prop-2-en-1-one
• IUPAC Traditional name: (2E)-3-(2-chlorophenyl)-1-(4-{2-cyclobutylimidazo[4,5-b]pyridin-3-yl}piperidin-1-yl)prop-2-en-1-one
• Synonyms: 3-{1-[(2E)-3-(2-chlorophenyl)-2-propenoyl]-4-piperidinyl}-2-cyclobutyl-3H-imidazo[4,5-b]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.1968503
• LogD (pH = 7.4): 4.1975675
• Log P: 4.1975765
• Molar Refractivity: 119.0451 cm^3
• Polarizability: 46.151787 Å^3
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.02
• LOG S: -7.22
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 4