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

• ChemBase ID: 437666
• Molecular Formular: C24H26N4S
• Molecular Mass: 402.55504
• Monoisotopic Mass: 402.18781785
• SMILES: n1(c(nc2c1nccc2)CCc1ccccc1)C1CCN(Cc2cscc2)CC1
• Canonical SMILES: c1ccc(cc1)CCc1nc2c(n1C1CCN(CC1)Cc1cscc1)nccc2
• InChI: InChI=1S/C24H26N4S/c1-2-5-19(6-3-1)8-9-23-26-22-7-4-13-25-24(22)28(23)21-10-14-27(15-11-21)17-20-12-16-29-18-20/h1-7,12-13,16,18,21H,8-11,14-15,17H2
• InChIKey: WVDCNXJNFULASD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(2-phenylethyl)-3H-imidazo[4,5-b]pyridin-3-yl]-1-(thiophen-3-ylmethyl)piperidine
• IUPAC Traditional name: 4-[2-(2-phenylethyl)imidazo[4,5-b]pyridin-3-yl]-1-(thiophen-3-ylmethyl)piperidine
• Synonyms: 2-(2-phenylethyl)-3-[1-(3-thienylmethyl)-4-piperidinyl]-3H-imidazo[4,5-b]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5559537
• LogD (pH = 7.4): 3.2681887
• Log P: 4.566664
• Molar Refractivity: 118.594 cm^3
• Polarizability: 46.240025 Å^3
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.41
• LOG S: -5.6
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 6