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

• ChemBase ID: 784634
• Molecular Formular: C21H25N3O2S
• Molecular Mass: 383.5071
• Monoisotopic Mass: 383.16674806
• SMILES: C(C(=O)N1Cc2c(scc2)CC1)C1C(=O)NCCN1CCc1ccccc1
• Canonical SMILES: O=C1NCCN(C1CC(=O)N1CCc2c(C1)ccs2)CCc1ccccc1
• InChI: InChI=1S/C21H25N3O2S/c25-20(24-11-7-19-17(15-24)8-13-27-19)14-18-21(26)22-9-12-23(18)10-6-16-4-2-1-3-5-16/h1-5,8,13,18H,6-7,9-12,14-15H2,(H,22,26)
• InChIKey: IHBNXAOUJMKHKL-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-(2-phenylethyl)piperazin-2-one
• IUPAC Traditional name: 3-(2-oxo-2-{4H,6H,7H-thieno[3,2-c]pyridin-5-yl}ethyl)-4-(2-phenylethyl)piperazin-2-one
• Synonyms: 3-[2-(6,7-dihydrothieno[3,2-c]pyridin-5(4H)-yl)-2-oxoethyl]-4-(2-phenylethyl)-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.165618
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.82808435
• LogD (pH = 7.4): 2.0684822
• Log P: 2.1711004
• Molar Refractivity: 107.2576 cm^3
• Polarizability: 41.238766 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.83
• LOG S: -2.58
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 5