4-(1H-1,3-benzodiazol-1-yl)-1-(ethanesulfonyl)piperidine-4-carboxylic acid

• ChemBase ID: 553566
• Molecular Formular: C15H19N3O4S
• Molecular Mass: 337.39406
• Monoisotopic Mass: 337.1096271
• SMILES: n1(C2(C(=O)O)CCN(S(=O)(=O)CC)CC2)cnc2c1cccc2
• Canonical SMILES: CCS(=O)(=O)N1CCC(CC1)(C(=O)O)n1cnc2c1cccc2
• InChI: InChI=1S/C15H19N3O4S/c1-2-23(21,22)17-9-7-15(8-10-17,14(19)20)18-11-16-12-5-3-4-6-13(12)18/h3-6,11H,2,7-10H2,1H3,(H,19,20)
• InChIKey: KAKBNOCRQRKBKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1H-1,3-benzodiazol-1-yl)-1-(ethanesulfonyl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 4-(1,3-benzodiazol-1-yl)-1-(ethanesulfonyl)piperidine-4-carboxylic acid
• Synonyms: 4-(1H-benzimidazol-1-yl)-1-(ethylsulfonyl)piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6047318
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.91036874
• LogD (pH = 7.4): -2.3821769
• Log P: -0.7452946
• Molar Refractivity: 84.1853 cm^3
• Polarizability: 34.49959 Å^3
• Polar Surface Area: 92.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.79
• LOG S: -2.79
• Polar Surface Area: 92.5 Å^2
• Rotatable Bonds: 3