4-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]-3-(2-oxo-2-{4H,5H,6H,7H-thieno[3,2-c]pyridin-5-yl}ethyl)piperazin-2-one

• ChemBase ID: 456492
• Molecular Formular: C23H27N3O3S
• Molecular Mass: 425.54378
• Monoisotopic Mass: 425.17731274
• SMILES: C(C(=O)N1Cc2c(scc2)CC1)C1C(=O)NCCN1C/C=C/c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1/C=C/CN1CCNC(=O)C1CC(=O)N1CCc2c(C1)ccs2
• InChI: InChI=1S/C23H27N3O3S/c1-29-20-7-3-2-5-17(20)6-4-11-25-13-10-24-23(28)19(25)15-22(27)26-12-8-21-18(16-26)9-14-30-21/h2-7,9,14,19H,8,10-13,15-16H2,1H3,(H,24,28)/b6-4+
• InChIKey: WZVLSTXFOQSTSK-GQCTYLIASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]-3-(2-oxo-2-{4H,5H,6H,7H-thieno[3,2-c]pyridin-5-yl}ethyl)piperazin-2-one
• IUPAC Traditional name: 4-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]-3-(2-oxo-2-{4H,6H,7H-thieno[3,2-c]pyridin-5-yl}ethyl)piperazin-2-one
• Synonyms: 3-[2-(6,7-dihydrothieno[3,2-c]pyridin-5(4H)-yl)-2-oxoethyl]-4-[(2E)-3-(2-methoxyphenyl)-2-propen-1-yl]-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.84958
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8841386
• LogD (pH = 7.4): 2.3248265
• Log P: 2.3346837
• Molar Refractivity: 119.2844 cm^3
• Polarizability: 45.51102 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.1
• LOG S: -2.94
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 5