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

• ChemBase ID: 395377
• Molecular Formular: C26H26N4OS
• Molecular Mass: 442.57584
• Monoisotopic Mass: 442.18273247
• SMILES: n1(c(nc2c1nccc2)CCc1ccccc1)C1CCN(C(=O)/C=C/c2sccc2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)n1c(CCc2ccccc2)nc2c1nccc2)/C=C/c1cccs1
• InChI: InChI=1S/C26H26N4OS/c31-25(13-11-22-8-5-19-32-22)29-17-14-21(15-18-29)30-24(12-10-20-6-2-1-3-7-20)28-23-9-4-16-27-26(23)30/h1-9,11,13,16,19,21H,10,12,14-15,17-18H2/b13-11+
• InChIKey: RAZJUXMDYSSDKA-ACCUITESSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-1-{4-[2-(2-phenylethyl)-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-(2-phenylethyl)imidazo[4,5-b]pyridin-3-yl]piperidin-1-yl}-3-(thiophen-2-yl)prop-2-en-1-one
• Synonyms: 2-(2-phenylethyl)-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): 4.559948
• LogD (pH = 7.4): 4.560944
• Log P: 4.560957
• Molar Refractivity: 128.4529 cm^3
• Polarizability: 49.507023 Å^3
• Polar Surface Area: 51.02 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: 4.13
• LOG S: -7.33
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 6