1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[4-(methylsulfanyl)benzoyl]piperidine

• ChemBase ID: 545918
• Molecular Formular: C22H25NO3S
• Molecular Mass: 383.5038
• Monoisotopic Mass: 383.15551467
• SMILES: C1(C(=O)c2ccc(SC)cc2)CN(Cc2cc3c(OCCO3)cc2)CCC1
• Canonical SMILES: CSc1ccc(cc1)C(=O)C1CCCN(C1)Cc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C22H25NO3S/c1-27-19-7-5-17(6-8-19)22(24)18-3-2-10-23(15-18)14-16-4-9-20-21(13-16)26-12-11-25-20/h4-9,13,18H,2-3,10-12,14-15H2,1H3
• InChIKey: FDYSWUPPMFWDLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[4-(methylsulfanyl)benzoyl]piperidine
• IUPAC Traditional name: 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[4-(methylsulfanyl)benzoyl]piperidine
• Synonyms: [1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-piperidinyl][4-(methylthio)phenyl]methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.495516
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.8590835
• LogD (pH = 7.4): 3.5640674
• Log P: 4.0392494
• Molar Refractivity: 110.362 cm^3
• Polarizability: 42.85329 Å^3
• Polar Surface Area: 38.77 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: 4.72
• LOG S: -3.88
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 4