1-[(3-methoxyphenyl)methyl]-3-[4-(methylsulfanyl)benzoyl]piperidine

• ChemBase ID: 581599
• Molecular Formular: C21H25NO2S
• Molecular Mass: 355.4937
• Monoisotopic Mass: 355.16060005
• SMILES: C1(C(=O)c2ccc(SC)cc2)CN(Cc2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)CN1CCCC(C1)C(=O)c1ccc(cc1)SC
• InChI: InChI=1S/C21H25NO2S/c1-24-19-7-3-5-16(13-19)14-22-12-4-6-18(15-22)21(23)17-8-10-20(25-2)11-9-17/h3,5,7-11,13,18H,4,6,12,14-15H2,1-2H3
• InChIKey: IMLIHJJZHIJFOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3-methoxyphenyl)methyl]-3-[4-(methylsulfanyl)benzoyl]piperidine
• IUPAC Traditional name: 1-[(3-methoxyphenyl)methyl]-3-[4-(methylsulfanyl)benzoyl]piperidine
• Synonyms: [1-(3-methoxybenzyl)-3-piperidinyl][4-(methylthio)phenyl]methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.495516
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8954302
• LogD (pH = 7.4): 3.6602452
• Log P: 4.3684454
• Molar Refractivity: 105.8678 cm^3
• Polarizability: 41.081123 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.71
• LOG S: -3.81
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 4