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

• ChemBase ID: 576578
• Molecular Formular: C24H26N4OS
• Molecular Mass: 418.55444
• Monoisotopic Mass: 418.18273247
• SMILES: c1(n(c2c(n1)cccn2)C1CCN(Cc2sc3c(c2)cccc3)CC1)C1OCCC1
• Canonical SMILES: c1ccc2c(n1)n(C1CCN(CC1)Cc1cc3c(s1)cccc3)c(n2)C1CCCO1
• InChI: InChI=1S/C24H26N4OS/c1-2-8-22-17(5-1)15-19(30-22)16-27-12-9-18(10-13-27)28-23-20(6-3-11-25-23)26-24(28)21-7-4-14-29-21/h1-3,5-6,8,11,15,18,21H,4,7,9-10,12-14,16H2
• InChIKey: XHILMEBHQGKGQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-benzothiophen-2-ylmethyl)-4-[2-(oxolan-2-yl)-3H-imidazo[4,5-b]pyridin-3-yl]piperidine
• IUPAC Traditional name: 1-(1-benzothiophen-2-ylmethyl)-4-[2-(oxolan-2-yl)imidazo[4,5-b]pyridin-3-yl]piperidine
• Synonyms: 3-[1-(1-benzothien-2-ylmethyl)-4-piperidinyl]-2-(tetrahydro-2-furanyl)-3H-imidazo[4,5-b]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.66105855
• LogD (pH = 7.4): 2.1362224
• Log P: 3.9594102
• Molar Refractivity: 119.0292 cm^3
• Polarizability: 47.962612 Å^3
• Polar Surface Area: 43.18 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.29
• LOG S: -5.14
• Polar Surface Area: 43.18 Å^2
• Rotatable Bonds: 4