3-(1-{[2-(methylsulfanyl)phenyl]methyl}piperidin-3-yl)propanoic acid

• ChemBase ID: 584585
• Molecular Formular: C16H23NO2S
• Molecular Mass: 293.42432
• Monoisotopic Mass: 293.14494998
• SMILES: N1(Cc2c(SC)cccc2)CC(CCC(=O)O)CCC1
• Canonical SMILES: CSc1ccccc1CN1CCCC(C1)CCC(=O)O
• InChI: InChI=1S/C16H23NO2S/c1-20-15-7-3-2-6-14(15)12-17-10-4-5-13(11-17)8-9-16(18)19/h2-3,6-7,13H,4-5,8-12H2,1H3,(H,18,19)
• InChIKey: PMFVYTOSRLURNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-{[2-(methylsulfanyl)phenyl]methyl}piperidin-3-yl)propanoic acid
• IUPAC Traditional name: 3-(1-{[2-(methylsulfanyl)phenyl]methyl}piperidin-3-yl)propanoic acid
• Synonyms: 3-{1-[2-(methylthio)benzyl]piperidin-3-yl}propanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9910002
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.586955
• LogD (pH = 7.4): 0.5923866
• Log P: 0.5954601
• Molar Refractivity: 84.8406 cm^3
• Polarizability: 33.09159 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.86
• LOG S: -5.85
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 6