1-[3-(morpholin-4-yl)piperidin-1-yl]-2-(phenylsulfanyl)ethan-1-one

• ChemBase ID: 315504
• Molecular Formular: C17H24N2O2S
• Molecular Mass: 320.44966
• Monoisotopic Mass: 320.15584902
• SMILES: N1(C(=O)CSc2ccccc2)CC(N2CCOCC2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)N1CCOCC1)CSc1ccccc1
• InChI: InChI=1S/C17H24N2O2S/c20-17(14-22-16-6-2-1-3-7-16)19-8-4-5-15(13-19)18-9-11-21-12-10-18/h1-3,6-7,15H,4-5,8-14H2
• InChIKey: CFBUYLQPPDYJEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(morpholin-4-yl)piperidin-1-yl]-2-(phenylsulfanyl)ethan-1-one
• IUPAC Traditional name: 1-[3-(morpholin-4-yl)piperidin-1-yl]-2-(phenylsulfanyl)ethanone
• Synonyms: 4-{1-[(phenylthio)acetyl]-3-piperidinyl}morpholine

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.83258
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.6999553
• LogD (pH = 7.4): 1.6303412
• Log P: 1.6742305
• Molar Refractivity: 90.9695 cm^3
• Polarizability: 35.599277 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.23
• LOG S: -1.02
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 4