2-(4-chlorophenoxy)-1-{4-[2-(methoxymethyl)-3H-imidazo[4,5-b]pyridin-3-yl]piperidin-1-yl}ethan-1-one

• ChemBase ID: 578641
• Molecular Formular: C21H23ClN4O3
• Molecular Mass: 414.88532
• Monoisotopic Mass: 414.1458683
• SMILES: n1(c(nc2c1nccc2)COC)C1CCN(C(=O)COc2ccc(Cl)cc2)CC1
• Canonical SMILES: COCc1nc2c(n1C1CCN(CC1)C(=O)COc1ccc(cc1)Cl)nccc2
• InChI: InChI=1S/C21H23ClN4O3/c1-28-13-19-24-18-3-2-10-23-21(18)26(19)16-8-11-25(12-9-16)20(27)14-29-17-6-4-15(22)5-7-17/h2-7,10,16H,8-9,11-14H2,1H3
• InChIKey: TULOKUYYLBEMED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chlorophenoxy)-1-{4-[2-(methoxymethyl)-3H-imidazo[4,5-b]pyridin-3-yl]piperidin-1-yl}ethan-1-one
• IUPAC Traditional name: 2-(4-chlorophenoxy)-1-{4-[2-(methoxymethyl)imidazo[4,5-b]pyridin-3-yl]piperidin-1-yl}ethanone
• Synonyms: 3-{1-[(4-chlorophenoxy)acetyl]-4-piperidinyl}-2-(methoxymethyl)-3H-imidazo[4,5-b]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.58545
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.9565059
• LogD (pH = 7.4): 1.9565609
• Log P: 1.9565616
• Molar Refractivity: 109.0442 cm^3
• Polarizability: 42.984108 Å^3
• Polar Surface Area: 69.48 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: 1.94
• LOG S: -3.82
• Polar Surface Area: 69.48 Å^2
• Rotatable Bonds: 5