1-(furan-2-ylmethyl)-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}piperidine-3-carboxamide

• ChemBase ID: 747050
• Molecular Formular: C17H24N4O2S2
• Molecular Mass: 380.52806
• Monoisotopic Mass: 380.13406803
• SMILES: s1c(nnc1C)SCCCNC(=O)C1CN(Cc2occc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1ccco1)NCCCSc1nnc(s1)C
• InChI: InChI=1S/C17H24N4O2S2/c1-13-19-20-17(25-13)24-10-4-7-18-16(22)14-5-2-8-21(11-14)12-15-6-3-9-23-15/h3,6,9,14H,2,4-5,7-8,10-12H2,1H3,(H,18,22)
• InChIKey: UDFQWVJOJRHZBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(furan-2-ylmethyl)-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}piperidine-3-carboxamide
• IUPAC Traditional name: 1-(furan-2-ylmethyl)-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}piperidine-3-carboxamide
• Synonyms: 1-(2-furylmethyl)-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]propyl}piperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.769163
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.3559127
• LogD (pH = 7.4): 0.3779462
• Log P: 1.5891213
• Molar Refractivity: 102.9461 cm^3
• Polarizability: 39.002724 Å^3
• Polar Surface Area: 71.26 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.97
• LOG S: -3.66
• Polar Surface Area: 71.26 Å^2
• Rotatable Bonds: 8