4-{2-[2-(3-methoxyphenyl)ethyl]-3H-imidazo[4,5-b]pyridin-3-yl}-1-(1-methylpiperidine-2-carbonyl)piperidine

• ChemBase ID: 378039
• Molecular Formular: C27H35N5O2
• Molecular Mass: 461.5991
• Monoisotopic Mass: 461.27907539
• SMILES: n1(c(nc2c1nccc2)CCc1cc(OC)ccc1)C1CCN(C(=O)C2N(C)CCCC2)CC1
• Canonical SMILES: COc1cccc(c1)CCc1nc2c(n1C1CCN(CC1)C(=O)C1CCCCN1C)nccc2
• InChI: InChI=1S/C27H35N5O2/c1-30-16-4-3-10-24(30)27(33)31-17-13-21(14-18-31)32-25(29-23-9-6-15-28-26(23)32)12-11-20-7-5-8-22(19-20)34-2/h5-9,15,19,21,24H,3-4,10-14,16-18H2,1-2H3
• InChIKey: MNLVRWBDLWJUIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{2-[2-(3-methoxyphenyl)ethyl]-3H-imidazo[4,5-b]pyridin-3-yl}-1-(1-methylpiperidine-2-carbonyl)piperidine
• IUPAC Traditional name: 4-{2-[2-(3-methoxyphenyl)ethyl]imidazo[4,5-b]pyridin-3-yl}-1-(1-methylpiperidine-2-carbonyl)piperidine
• Synonyms: 2-[2-(3-methoxyphenyl)ethyl]-3-{1-[(1-methyl-2-piperidinyl)carbonyl]-4-piperidinyl}-3H-imidazo[4,5-b]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.6488975
• LogD (pH = 7.4): 2.410004
• Log P: 3.084793
• Molar Refractivity: 132.9263 cm^3
• Polarizability: 52.107887 Å^3
• Polar Surface Area: 63.49 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: 3.06
• LOG S: -4.0
• Polar Surface Area: 63.49 Å^2
• Rotatable Bonds: 5