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

• ChemBase ID: 410176
• Molecular Formular: C18H21N3O3S
• Molecular Mass: 359.44264
• Monoisotopic Mass: 359.13036255
• SMILES: C(C(=O)N1Cc2c(scc2)CC1)C1N(Cc2cocc2)CCNC1=O
• Canonical SMILES: O=C(N1CCc2c(C1)ccs2)CC1C(=O)NCCN1Cc1ccoc1
• InChI: InChI=1S/C18H21N3O3S/c22-17(21-5-1-16-14(11-21)3-8-25-16)9-15-18(23)19-4-6-20(15)10-13-2-7-24-12-13/h2-3,7-8,12,15H,1,4-6,9-11H2,(H,19,23)
• InChIKey: JMIMTGFSFGLNCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.600807
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.48472792
• LogD (pH = 7.4): 1.0094684
• Log P: 1.0226848
• Molar Refractivity: 95.016 cm^3
• Polarizability: 36.384155 Å^3
• Polar Surface Area: 65.79 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.64
• LOG S: -0.86
• Polar Surface Area: 65.79 Å^2
• Rotatable Bonds: 4