(2E)-1-{4-[2-(naphthalen-1-yl)-3H-imidazo[4,5-b]pyridin-3-yl]piperidin-1-yl}-3-(thiophen-2-yl)prop-2-en-1-one

• ChemBase ID: 470099
• Molecular Formular: C28H24N4OS
• Molecular Mass: 464.58136
• Monoisotopic Mass: 464.16708241
• SMILES: c1(n(c2c(n1)cccn2)C1CCN(C(=O)/C=C/c2sccc2)CC1)c1c2c(ccc1)cccc2
• Canonical SMILES: O=C(N1CCC(CC1)n1c2ncccc2nc1c1cccc2c1cccc2)/C=C/c1cccs1
• InChI: InChI=1S/C28H24N4OS/c33-26(13-12-22-8-5-19-34-22)31-17-14-21(15-18-31)32-27(30-25-11-4-16-29-28(25)32)24-10-3-7-20-6-1-2-9-23(20)24/h1-13,16,19,21H,14-15,17-18H2/b13-12+
• InChIKey: QFIHRGVODSGNFG-OUKQBFOZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-1-{4-[2-(naphthalen-1-yl)-3H-imidazo[4,5-b]pyridin-3-yl]piperidin-1-yl}-3-(thiophen-2-yl)prop-2-en-1-one
• IUPAC Traditional name: (2E)-1-{4-[2-(naphthalen-1-yl)imidazo[4,5-b]pyridin-3-yl]piperidin-1-yl}-3-(thiophen-2-yl)prop-2-en-1-one
• Synonyms: 2-(1-naphthyl)-3-{1-[(2E)-3-(2-thienyl)-2-propenoyl]-4-piperidinyl}-3H-imidazo[4,5-b]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.173143
• LogD (pH = 7.4): 5.173229
• Log P: 5.1732306
• Molar Refractivity: 146.2411 cm^3
• Polarizability: 54.215706 Å^3
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.96
• LOG S: -7.76
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 4