1-[5-(methoxymethyl)furan-2-carbonyl]-3-[(methylsulfanyl)methyl]piperidine

• ChemBase ID: 431043
• Molecular Formular: C14H21NO3S
• Molecular Mass: 283.38644
• Monoisotopic Mass: 283.12421454
• SMILES: c1(C(=O)N2CC(CSC)CCC2)oc(cc1)COC
• Canonical SMILES: COCc1ccc(o1)C(=O)N1CCCC(C1)CSC
• InChI: InChI=1S/C14H21NO3S/c1-17-9-12-5-6-13(18-12)14(16)15-7-3-4-11(8-15)10-19-2/h5-6,11H,3-4,7-10H2,1-2H3
• InChIKey: RUQRDZTXCOHIDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[5-(methoxymethyl)furan-2-carbonyl]-3-[(methylsulfanyl)methyl]piperidine
• IUPAC Traditional name: 1-[5-(methoxymethyl)furan-2-carbonyl]-3-[(methylsulfanyl)methyl]piperidine
• Synonyms: 1-[5-(methoxymethyl)-2-furoyl]-3-[(methylthio)methyl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5858585
• LogD (pH = 7.4): 1.5858585
• Log P: 1.5858585
• Molar Refractivity: 77.8884 cm^3
• Polarizability: 29.647882 Å^3
• Polar Surface Area: 42.68 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.5
• LOG S: -2.55
• Polar Surface Area: 42.68 Å^2
• Rotatable Bonds: 5