1-ethyl-N-{3-[(furan-2-ylmethyl)sulfanyl]propyl}piperidine-3-carboxamide

• ChemBase ID: 336682
• Molecular Formular: C16H26N2O2S
• Molecular Mass: 310.45484
• Monoisotopic Mass: 310.17149908
• SMILES: C1(C(=O)NCCCSCc2occc2)CN(CCC1)CC
• Canonical SMILES: CCN1CCCC(C1)C(=O)NCCCSCc1ccco1
• InChI: InChI=1S/C16H26N2O2S/c1-2-18-9-3-6-14(12-18)16(19)17-8-5-11-21-13-15-7-4-10-20-15/h4,7,10,14H,2-3,5-6,8-9,11-13H2,1H3,(H,17,19)
• InChIKey: POFTWBOEZCTZIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-N-{3-[(furan-2-ylmethyl)sulfanyl]propyl}piperidine-3-carboxamide
• IUPAC Traditional name: 1-ethyl-N-{3-[(furan-2-ylmethyl)sulfanyl]propyl}piperidine-3-carboxamide
• Synonyms: 1-ethyl-N-{3-[(2-furylmethyl)thio]propyl}piperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.547573
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.6444343
• LogD (pH = 7.4): -0.3172871
• Log P: 1.7259996
• Molar Refractivity: 88.7275 cm^3
• Polarizability: 34.35782 Å^3
• Polar Surface Area: 45.48 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.9
• LOG S: -3.09
• Polar Surface Area: 45.48 Å^2
• Rotatable Bonds: 8