4-(1-{1-[4-(methylsulfanyl)benzoyl]piperidin-4-yl}ethyl)morpholine

• ChemBase ID: 404674
• Molecular Formular: C19H28N2O2S
• Molecular Mass: 348.50282
• Monoisotopic Mass: 348.18714915
• SMILES: C(=O)(N1CCC(C(N2CCOCC2)C)CC1)c1ccc(SC)cc1
• Canonical SMILES: CSc1ccc(cc1)C(=O)N1CCC(CC1)C(N1CCOCC1)C
• InChI: InChI=1S/C19H28N2O2S/c1-15(20-11-13-23-14-12-20)16-7-9-21(10-8-16)19(22)17-3-5-18(24-2)6-4-17/h3-6,15-16H,7-14H2,1-2H3
• InChIKey: GXBHNEXKNAHTEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.007590702
• LogD (pH = 7.4): 1.7658192
• Log P: 2.5849369
• Molar Refractivity: 101.4511 cm^3
• Polarizability: 39.061913 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: 1.84
• LOG S: -3.31
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 4