(1-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}-3-propylpiperidin-3-yl)methanol

• ChemBase ID: 728983
• Molecular Formular: C16H25NO3S
• Molecular Mass: 311.4396
• Monoisotopic Mass: 311.15551467
• SMILES: c1(C(=O)N2CC(CO)(CCC2)CCC)oc(cc1)CSC
• Canonical SMILES: CCCC1(CO)CCCN(C1)C(=O)c1ccc(o1)CSC
• InChI: InChI=1S/C16H25NO3S/c1-3-7-16(12-18)8-4-9-17(11-16)15(19)14-6-5-13(20-14)10-21-2/h5-6,18H,3-4,7-12H2,1-2H3
• InChIKey: YOIBJCBRTSOQPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}-3-propylpiperidin-3-yl)methanol
• IUPAC Traditional name: (1-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}-3-propylpiperidin-3-yl)methanol
• Synonyms: (1-{5-[(methylthio)methyl]-2-furoyl}-3-propylpiperidin-3-yl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.070452
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1683133
• LogD (pH = 7.4): 2.1683133
• Log P: 2.1683133
• Molar Refractivity: 86.8361 cm^3
• Polarizability: 33.25277 Å^3
• Polar Surface Area: 53.68 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.14
• LOG S: -3.3
• Polar Surface Area: 53.68 Å^2
• Rotatable Bonds: 6