1-[3-(methylsulfanyl)propyl]-3-[3-(propan-2-yloxy)benzoyl]piperidine

• ChemBase ID: 430077
• Molecular Formular: C19H29NO2S
• Molecular Mass: 335.50406
• Monoisotopic Mass: 335.19190017
• SMILES: C(=O)(C1CN(CCCSC)CCC1)c1cc(OC(C)C)ccc1
• Canonical SMILES: CSCCCN1CCCC(C1)C(=O)c1cccc(c1)OC(C)C
• InChI: InChI=1S/C19H29NO2S/c1-15(2)22-18-9-4-7-16(13-18)19(21)17-8-5-10-20(14-17)11-6-12-23-3/h4,7,9,13,15,17H,5-6,8,10-12,14H2,1-3H3
• InChIKey: VIVXTILINCRPEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(methylsulfanyl)propyl]-3-[3-(propan-2-yloxy)benzoyl]piperidine
• IUPAC Traditional name: 3-(3-isopropoxybenzoyl)-1-[3-(methylsulfanyl)propyl]piperidine
• Synonyms: (3-isopropoxyphenyl){1-[3-(methylthio)propyl]-3-piperidinyl}methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.351688
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.8449671
• LogD (pH = 7.4): 2.5766156
• Log P: 3.7973747
• Molar Refractivity: 99.501 cm^3
• Polarizability: 38.862625 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.58
• LOG S: -3.82
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 6