3-(3,4-dimethoxybenzoyl)-1-{[3-(methylsulfanyl)phenyl]methyl}piperidine

• ChemBase ID: 864373
• Molecular Formular: C22H27NO3S
• Molecular Mass: 385.51968
• Monoisotopic Mass: 385.17116473
• SMILES: C(=O)(C1CN(Cc2cc(SC)ccc2)CCC1)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)C(=O)C1CCCN(C1)Cc1cccc(c1)SC
• InChI: InChI=1S/C22H27NO3S/c1-25-20-10-9-17(13-21(20)26-2)22(24)18-7-5-11-23(15-18)14-16-6-4-8-19(12-16)27-3/h4,6,8-10,12-13,18H,5,7,11,14-15H2,1-3H3
• InChIKey: KJGHXEBKQLDFLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,4-dimethoxybenzoyl)-1-{[3-(methylsulfanyl)phenyl]methyl}piperidine
• IUPAC Traditional name: 3-(3,4-dimethoxybenzoyl)-1-{[3-(methylsulfanyl)phenyl]methyl}piperidine
• Synonyms: (3,4-dimethoxyphenyl){1-[3-(methylthio)benzyl]-3-piperidinyl}methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.540422
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.8811301
• LogD (pH = 7.4): 3.6234562
• Log P: 4.2107744
• Molar Refractivity: 112.331 cm^3
• Polarizability: 43.584713 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.59
• LOG S: -3.48
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 4