4-[2-(2-phenylethyl)-3H-imidazo[4,5-b]pyridin-3-yl]-1-[4-(1H-pyrazol-1-yl)benzoyl]piperidine

• ChemBase ID: 541806
• Molecular Formular: C29H28N6O
• Molecular Mass: 476.57222
• Monoisotopic Mass: 476.23245955
• SMILES: n1(c(nc2c1nccc2)CCc1ccccc1)C1CCN(C(=O)c2ccc(n3nccc3)cc2)CC1
• Canonical SMILES: O=C(c1ccc(cc1)n1cccn1)N1CCC(CC1)n1c(CCc2ccccc2)nc2c1nccc2
• InChI: InChI=1S/C29H28N6O/c36-29(23-10-12-24(13-11-23)34-19-5-18-31-34)33-20-15-25(16-21-33)35-27(14-9-22-6-2-1-3-7-22)32-26-8-4-17-30-28(26)35/h1-8,10-13,17-19,25H,9,14-16,20-21H2
• InChIKey: FZUYQYMJPBOZCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(2-phenylethyl)-3H-imidazo[4,5-b]pyridin-3-yl]-1-[4-(1H-pyrazol-1-yl)benzoyl]piperidine
• IUPAC Traditional name: 4-[2-(2-phenylethyl)imidazo[4,5-b]pyridin-3-yl]-1-[4-(pyrazol-1-yl)benzoyl]piperidine
• Synonyms: 2-(2-phenylethyl)-3-{1-[4-(1H-pyrazol-1-yl)benzoyl]-4-piperidinyl}-3H-imidazo[4,5-b]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.227571
• LogD (pH = 7.4): 4.228623
• Log P: 4.2286363
• Molar Refractivity: 140.179 cm^3
• Polarizability: 54.214256 Å^3
• Polar Surface Area: 68.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.69
• LOG S: -7.73
• Polar Surface Area: 68.84 Å^2
• Rotatable Bonds: 6