3-(2-oxo-2-{4H,5H,6H,7H-thieno[3,2-c]pyridin-5-yl}ethyl)-4-(3-phenylpropyl)piperazin-2-one

• ChemBase ID: 598007
• Molecular Formular: C22H27N3O2S
• Molecular Mass: 397.53368
• Monoisotopic Mass: 397.18239812
• SMILES: C(C(=O)N1Cc2c(scc2)CC1)C1C(=O)NCCN1CCCc1ccccc1
• Canonical SMILES: O=C1NCCN(C1CC(=O)N1CCc2c(C1)ccs2)CCCc1ccccc1
• InChI: InChI=1S/C22H27N3O2S/c26-21(25-12-8-20-18(16-25)9-14-28-20)15-19-22(27)23-10-13-24(19)11-4-7-17-5-2-1-3-6-17/h1-3,5-6,9,14,19H,4,7-8,10-13,15-16H2,(H,23,27)
• InChIKey: DPVLJRMODDQTRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.168978
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0647476
• LogD (pH = 7.4): 2.4573557
• Log P: 2.615669
• Molar Refractivity: 111.8586 cm^3
• Polarizability: 43.07922 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.21
• LOG S: -3.04
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 6