N3-{2-[({5-[(dimethylamino)methyl]furan-2-yl}methyl)sulfanyl]ethyl}piperidine-1,3-dicarboxamide

• ChemBase ID: 634352
• Molecular Formular: C17H28N4O3S
• Molecular Mass: 368.49422
• Monoisotopic Mass: 368.18821178
• SMILES: N1(C(=O)N)CC(C(=O)NCCSCc2oc(cc2)CN(C)C)CCC1
• Canonical SMILES: CN(Cc1ccc(o1)CSCCNC(=O)C1CCCN(C1)C(=O)N)C
• InChI: InChI=1S/C17H28N4O3S/c1-20(2)11-14-5-6-15(24-14)12-25-9-7-19-16(22)13-4-3-8-21(10-13)17(18)23/h5-6,13H,3-4,7-12H2,1-2H3,(H2,18,23)(H,19,22)
• InChIKey: FHYSDJRZHYKRKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N3-{2-[({5-[(dimethylamino)methyl]furan-2-yl}methyl)sulfanyl]ethyl}piperidine-1,3-dicarboxamide
• IUPAC Traditional name: N3-{2-[({5-[(dimethylamino)methyl]furan-2-yl}methyl)sulfanyl]ethyl}piperidine-1,3-dicarboxamide
• Synonyms: N~3~-{2-[({5-[(dimethylamino)methyl]-2-furyl}methyl)thio]ethyl}piperidine-1,3-dicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.027436
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.6246367
• LogD (pH = 7.4): -0.85434604
• Log P: -0.09192881
• Molar Refractivity: 100.6356 cm^3
• Polarizability: 38.574978 Å^3
• Polar Surface Area: 91.81 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -1.16
• LOG S: -2.21
• Polar Surface Area: 91.81 Å^2
• Rotatable Bonds: 8