4-[(4-{3-[(methylsulfanyl)methyl]piperidine-1-carbonyl}furan-2-yl)methyl]morpholine

• ChemBase ID: 527959
• Molecular Formular: C17H26N2O3S
• Molecular Mass: 338.46494
• Monoisotopic Mass: 338.1664137
• SMILES: c1(C(=O)N2CC(CSC)CCC2)cc(oc1)CN1CCOCC1
• Canonical SMILES: CSCC1CCCN(C1)C(=O)c1coc(c1)CN1CCOCC1
• InChI: InChI=1S/C17H26N2O3S/c1-23-13-14-3-2-4-19(10-14)17(20)15-9-16(22-12-15)11-18-5-7-21-8-6-18/h9,12,14H,2-8,10-11,13H2,1H3
• InChIKey: PYVJNPDFGFOGNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(4-{3-[(methylsulfanyl)methyl]piperidine-1-carbonyl}furan-2-yl)methyl]morpholine
• IUPAC Traditional name: 4-[(4-{3-[(methylsulfanyl)methyl]piperidine-1-carbonyl}furan-2-yl)methyl]morpholine
• Synonyms: 4-{[4-({3-[(methylthio)methyl]piperidin-1-yl}carbonyl)-2-furyl]methyl}morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.1829683
• LogD (pH = 7.4): 1.5067968
• Log P: 1.5129769
• Molar Refractivity: 94.061 cm^3
• Polarizability: 35.962227 Å^3
• Polar Surface Area: 45.92 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.55
• LOG S: -2.14
• Polar Surface Area: 45.92 Å^2
• Rotatable Bonds: 5