3-{[1-(3-methanesulfonamidopropanoyl)piperidin-4-yl]methyl}benzoic acid

• ChemBase ID: 374896
• Molecular Formular: C17H24N2O5S
• Molecular Mass: 368.44786
• Monoisotopic Mass: 368.14059288
• SMILES: S(=O)(=O)(NCCC(=O)N1CCC(Cc2cc(C(=O)O)ccc2)CC1)C
• Canonical SMILES: O=C(N1CCC(CC1)Cc1cccc(c1)C(=O)O)CCNS(=O)(=O)C
• InChI: InChI=1S/C17H24N2O5S/c1-25(23,24)18-8-5-16(20)19-9-6-13(7-10-19)11-14-3-2-4-15(12-14)17(21)22/h2-4,12-13,18H,5-11H2,1H3,(H,21,22)
• InChIKey: XERHLPWKDIFSSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[1-(3-methanesulfonamidopropanoyl)piperidin-4-yl]methyl}benzoic acid
• IUPAC Traditional name: 3-{[1-(3-methanesulfonamidopropanoyl)piperidin-4-yl]methyl}benzoic acid
• Synonyms: 3-({1-[N-(methylsulfonyl)-beta-alanyl]-4-piperidinyl}methyl)benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.0694933
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.0257165
• LogD (pH = 7.4): -2.700751
• Log P: 0.41717288
• Molar Refractivity: 94.006 cm^3
• Polarizability: 36.86246 Å^3
• Polar Surface Area: 103.78 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.54
• LOG S: -3.2
• Polar Surface Area: 103.78 Å^2
• Rotatable Bonds: 6