3-{1-[(4-methanesulfonylphenyl)methyl]piperidin-2-yl}propanoic acid

• ChemBase ID: 788262
• Molecular Formular: C16H23NO4S
• Molecular Mass: 325.42312
• Monoisotopic Mass: 325.13477922
• SMILES: S(=O)(=O)(c1ccc(CN2C(CCC(=O)O)CCCC2)cc1)C
• Canonical SMILES: OC(=O)CCC1CCCCN1Cc1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C16H23NO4S/c1-22(20,21)15-8-5-13(6-9-15)12-17-11-3-2-4-14(17)7-10-16(18)19/h5-6,8-9,14H,2-4,7,10-12H2,1H3,(H,18,19)
• InChIKey: JSRRUGHUEARKJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[(4-methanesulfonylphenyl)methyl]piperidin-2-yl}propanoic acid
• IUPAC Traditional name: 3-{1-[(4-methanesulfonylphenyl)methyl]piperidin-2-yl}propanoic acid
• Synonyms: 3-{1-[4-(methylsulfonyl)benzyl]piperidin-2-yl}propanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8917236
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.9580863
• LogD (pH = 7.4): -1.2384669
• Log P: -0.96464986
• Molar Refractivity: 85.9555 cm^3
• Polarizability: 34.203144 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.79
• LOG S: -4.32
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 6