3-(2-{4-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidin-1-yl}-2-oxoethyl)-2,3-dihydro-1λ6-thiophene-1,1-dione

• ChemBase ID: 672213
• Molecular Formular: C17H25N3O4S
• Molecular Mass: 367.4631
• Monoisotopic Mass: 367.1565773
• SMILES: S1(=O)(=O)C=CC(C1)CC(=O)N1CCC(c2n(ccn2)CCOC)CC1
• Canonical SMILES: COCCn1ccnc1C1CCN(CC1)C(=O)CC1C=CS(=O)(=O)C1
• InChI: InChI=1S/C17H25N3O4S/c1-24-10-9-20-8-5-18-17(20)15-2-6-19(7-3-15)16(21)12-14-4-11-25(22,23)13-14/h4-5,8,11,14-15H,2-3,6-7,9-10,12-13H2,1H3
• InChIKey: UYNPXMJRTATYPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-{4-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidin-1-yl}-2-oxoethyl)-2,3-dihydro-1λ^6-thiophene-1,1-dione
• IUPAC Traditional name: 3-(2-{4-[1-(2-methoxyethyl)imidazol-2-yl]piperidin-1-yl}-2-oxoethyl)-2,3-dihydro-1λ^6-thiophene-1,1-dione
• Synonyms: 1-[(1,1-dioxido-2,3-dihydro-3-thienyl)acetyl]-4-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.801303
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.5950406
• LogD (pH = 7.4): -0.95212525
• Log P: -0.92262584
• Molar Refractivity: 95.414 cm^3
• Polarizability: 37.282734 Å^3
• Polar Surface Area: 81.5 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -0.73
• LOG S: -2.57
• Polar Surface Area: 81.5 Å^2
• Rotatable Bonds: 6