4-{1-[2-(propylsulfanyl)acetyl]piperidin-3-yl}benzoic acid

• ChemBase ID: 398790
• Molecular Formular: C17H23NO3S
• Molecular Mass: 321.43442
• Monoisotopic Mass: 321.1398646
• SMILES: N1(C(=O)CSCCC)CC(c2ccc(C(=O)O)cc2)CCC1
• Canonical SMILES: CCCSCC(=O)N1CCCC(C1)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C17H23NO3S/c1-2-10-22-12-16(19)18-9-3-4-15(11-18)13-5-7-14(8-6-13)17(20)21/h5-8,15H,2-4,9-12H2,1H3,(H,20,21)
• InChIKey: RKJQINYOAHSGLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{1-[2-(propylsulfanyl)acetyl]piperidin-3-yl}benzoic acid
• IUPAC Traditional name: 4-{1-[2-(propylsulfanyl)acetyl]piperidin-3-yl}benzoic acid
• Synonyms: 4-{1-[(propylthio)acetyl]piperidin-3-yl}benzoic acid

CALCULATED PROPERTIES

JChem

• Polarizability: 34.61276 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 4.067258
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3678914
• LogD (pH = 7.4): -0.30631498
• Log P: 2.8129168
• Molar Refractivity: 90.0261 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 6
• H Acceptors: 3
• H Donor: 1
• Log P: 3.67
• LOG S: -4.68