4-[2-(1-{[2-(methylsulfanyl)phenyl]methyl}piperidin-2-yl)ethyl]morpholine

• ChemBase ID: 708055
• Molecular Formular: C19H30N2OS
• Molecular Mass: 334.5193
• Monoisotopic Mass: 334.20788459
• SMILES: N1(Cc2c(SC)cccc2)C(CCN2CCOCC2)CCCC1
• Canonical SMILES: CSc1ccccc1CN1CCCCC1CCN1CCOCC1
• InChI: InChI=1S/C19H30N2OS/c1-23-19-8-3-2-6-17(19)16-21-10-5-4-7-18(21)9-11-20-12-14-22-15-13-20/h2-3,6,8,18H,4-5,7,9-16H2,1H3
• InChIKey: IUFMLVZWTUSZJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(1-{[2-(methylsulfanyl)phenyl]methyl}piperidin-2-yl)ethyl]morpholine
• IUPAC Traditional name: 4-[2-(1-{[2-(methylsulfanyl)phenyl]methyl}piperidin-2-yl)ethyl]morpholine
• Synonyms: 4-(2-{1-[2-(methylthio)benzyl]-2-piperidinyl}ethyl)morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.7307575
• LogD (pH = 7.4): 1.1778677
• Log P: 3.3130968
• Molar Refractivity: 101.1308 cm^3
• Polarizability: 39.621403 Å^3
• Polar Surface Area: 15.71 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.94
• LOG S: -3.14
• Polar Surface Area: 15.71 Å^2
• Rotatable Bonds: 6