1-[4-(4-methylphenoxy)piperidin-1-yl]-3-(methylsulfanyl)propan-1-one

• ChemBase ID: 556684
• Molecular Formular: C16H23NO2S
• Molecular Mass: 293.42432
• Monoisotopic Mass: 293.14494998
• SMILES: N1(C(=O)CCSC)CCC(CC1)Oc1ccc(cc1)C
• Canonical SMILES: CSCCC(=O)N1CCC(CC1)Oc1ccc(cc1)C
• InChI: InChI=1S/C16H23NO2S/c1-13-3-5-14(6-4-13)19-15-7-10-17(11-8-15)16(18)9-12-20-2/h3-6,15H,7-12H2,1-2H3
• InChIKey: CNDBPLKAPGEYTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(4-methylphenoxy)piperidin-1-yl]-3-(methylsulfanyl)propan-1-one
• IUPAC Traditional name: 1-[4-(4-methylphenoxy)piperidin-1-yl]-3-(methylsulfanyl)propan-1-one
• Synonyms: 4-(4-methylphenoxy)-1-[3-(methylthio)propanoyl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6408396
• LogD (pH = 7.4): 2.6408398
• Log P: 2.6408398
• Molar Refractivity: 84.3659 cm^3
• Polarizability: 32.88165 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.24
• LOG S: -4.11
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 5