1-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-3-[2-(methylsulfanyl)benzoyl]piperidine

• ChemBase ID: 432585
• Molecular Formular: C22H25NO4S
• Molecular Mass: 399.5032
• Monoisotopic Mass: 399.15042929
• SMILES: C(=O)(c1c(SC)cccc1)C1CN(Cc2cc3c(c(c2)OC)OCO3)CCC1
• Canonical SMILES: CSc1ccccc1C(=O)C1CCCN(C1)Cc1cc(OC)c2c(c1)OCO2
• InChI: InChI=1S/C22H25NO4S/c1-25-18-10-15(11-19-22(18)27-14-26-19)12-23-9-5-6-16(13-23)21(24)17-7-3-4-8-20(17)28-2/h3-4,7-8,10-11,16H,5-6,9,12-14H2,1-2H3
• InChIKey: ATCKTTOOQWHXSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-3-[2-(methylsulfanyl)benzoyl]piperidine
• IUPAC Traditional name: 1-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-3-[2-(methylsulfanyl)benzoyl]piperidine
• Synonyms: {1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-3-piperidinyl}[2-(methylthio)phenyl]methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.19013
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.3510098
• LogD (pH = 7.4): 3.802737
• Log P: 3.9916792
• Molar Refractivity: 111.6347 cm^3
• Polarizability: 43.53003 Å^3
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.35
• LOG S: -2.85
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 4