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

• ChemBase ID: 528854
• Molecular Formular: C23H23ClN4O2S2
• Molecular Mass: 487.03732
• Monoisotopic Mass: 486.09509568
• SMILES: S(=O)(=O)(c1sc(cc1)Cl)N1CCC(n2c(nc3c2nccc3)CCc2ccccc2)CC1
• Canonical SMILES: Clc1ccc(s1)S(=O)(=O)N1CCC(CC1)n1c(CCc2ccccc2)nc2c1nccc2
• InChI: InChI=1S/C23H23ClN4O2S2/c24-20-9-11-22(31-20)32(29,30)27-15-12-18(13-16-27)28-21(10-8-17-5-2-1-3-6-17)26-19-7-4-14-25-23(19)28/h1-7,9,11,14,18H,8,10,12-13,15-16H2
• InChIKey: CXIPUFBUUHTXJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.613679
• LogD (pH = 7.4): 4.614674
• Log P: 4.614687
• Molar Refractivity: 125.1272 cm^3
• Polarizability: 50.190586 Å^3
• Polar Surface Area: 68.09 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 4.57
• LOG S: -6.81
• Polar Surface Area: 68.09 Å^2
• Rotatable Bonds: 5