1-{[5-(methoxymethyl)furan-2-yl]methyl}-3-[4-(methylsulfanyl)benzoyl]piperidine

• ChemBase ID: 383968
• Molecular Formular: C20H25NO3S
• Molecular Mass: 359.4824
• Monoisotopic Mass: 359.15551467
• SMILES: C1(C(=O)c2ccc(SC)cc2)CN(Cc2oc(cc2)COC)CCC1
• Canonical SMILES: COCc1ccc(o1)CN1CCCC(C1)C(=O)c1ccc(cc1)SC
• InChI: InChI=1S/C20H25NO3S/c1-23-14-18-8-7-17(24-18)13-21-11-3-4-16(12-21)20(22)15-5-9-19(25-2)10-6-15/h5-10,16H,3-4,11-14H2,1-2H3
• InChIKey: ICAWYDBIVOUBGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[5-(methoxymethyl)furan-2-yl]methyl}-3-[4-(methylsulfanyl)benzoyl]piperidine
• IUPAC Traditional name: 1-{[5-(methoxymethyl)furan-2-yl]methyl}-3-[4-(methylsulfanyl)benzoyl]piperidine
• Synonyms: (1-{[5-(methoxymethyl)-2-furyl]methyl}-3-piperidinyl)[4-(methylthio)phenyl]methanone

CALCULATED PROPERTIES

JChem

• Polarizability: 39.777897 Å^3
• Polar Surface Area: 42.68 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 16.494457
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2612492
• LogD (pH = 7.4): 2.9474702
• Log P: 3.3821414
• Molar Refractivity: 103.2401 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 42.68 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 0
• Log P: 3.75
• LOG S: -3.54