4-(4-chlorophenoxy)-1-[3-(methylsulfanyl)propyl]piperidine-4-carboxylic acid

• ChemBase ID: 465199
• Molecular Formular: C16H22ClNO3S
• Molecular Mass: 343.86878
• Monoisotopic Mass: 343.10089225
• SMILES: C1(C(=O)O)(Oc2ccc(Cl)cc2)CCN(CC1)CCCSC
• Canonical SMILES: CSCCCN1CCC(CC1)(Oc1ccc(cc1)Cl)C(=O)O
• InChI: InChI=1S/C16H22ClNO3S/c1-22-12-2-9-18-10-7-16(8-11-18,15(19)20)21-14-5-3-13(17)4-6-14/h3-6H,2,7-12H2,1H3,(H,19,20)
• InChIKey: PFQUESOIOYCFKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-chlorophenoxy)-1-[3-(methylsulfanyl)propyl]piperidine-4-carboxylic acid
• IUPAC Traditional name: 4-(4-chlorophenoxy)-1-[3-(methylsulfanyl)propyl]piperidine-4-carboxylic acid
• Synonyms: 4-(4-chlorophenoxy)-1-[3-(methylthio)propyl]piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Log P: 0.42950556
• Molar Refractivity: 90.7388 cm^3
• Polarizability: 35.6687 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 3.2243927
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.4283731
• LogD (pH = 7.4): 0.42415518

供应商提供(Chembridge)

• Log P: 1.02
• LOG S: -4.64
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 7
• H Acceptors: 4
• H Donor: 1