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

• ChemBase ID: 689506
• Molecular Formular: C23H25ClN4O
• Molecular Mass: 408.9238
• Monoisotopic Mass: 408.17168912
• SMILES: n1(c(nc2c1nccc2)C(C)C)C1CCN(C(=O)/C=C/c2c(Cl)cccc2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)n1c(nc2c1nccc2)C(C)C)/C=C/c1ccccc1Cl
• InChI: InChI=1S/C23H25ClN4O/c1-16(2)22-26-20-8-5-13-25-23(20)28(22)18-11-14-27(15-12-18)21(29)10-9-17-6-3-4-7-19(17)24/h3-10,13,16,18H,11-12,14-15H2,1-2H3/b10-9+
• InChIKey: GEHUDELTDBJYAH-MDZDMXLPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(2-chlorophenyl)-1-{4-[2-(propan-2-yl)-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-isopropylimidazo[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-isopropyl-3H-imidazo[4,5-b]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.2159257
• LogD (pH = 7.4): 4.2167234
• Log P: 4.2167335
• Molar Refractivity: 116.2463 cm^3
• Polarizability: 45.03929 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: 3.95
• LOG S: -6.72
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 3