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

• ChemBase ID: 471539
• Molecular Formular: C24H28N4OS
• Molecular Mass: 420.57032
• Monoisotopic Mass: 420.19838254
• SMILES: n1(c(nc2c1nccc2)CC1CCCC1)C1CCN(C(=O)/C=C/c2sccc2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)n1c(CC2CCCC2)nc2c1nccc2)/C=C/c1cccs1
• InChI: InChI=1S/C24H28N4OS/c29-23(10-9-20-7-4-16-30-20)27-14-11-19(12-15-27)28-22(17-18-5-1-2-6-18)26-21-8-3-13-25-24(21)28/h3-4,7-10,13,16,18-19H,1-2,5-6,11-12,14-15,17H2/b10-9+
• InChIKey: XRYJTOJZSMGZBU-MDZDMXLPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-1-{4-[2-(cyclopentylmethyl)-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-(cyclopentylmethyl)imidazo[4,5-b]pyridin-3-yl]piperidin-1-yl}-3-(thiophen-2-yl)prop-2-en-1-one
• Synonyms: 2-(cyclopentylmethyl)-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): 4.138643
• LogD (pH = 7.4): 4.139571
• Log P: 4.139583
• Molar Refractivity: 120.3063 cm^3
• Polarizability: 46.620583 Å^3
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.28
• LOG S: -6.88
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 5