4-(1H-imidazol-1-yl)-1-phenylmethanesulfonylpiperidine-4-carboxylic acid

• ChemBase ID: 412496
• Molecular Formular: C16H19N3O4S
• Molecular Mass: 349.40476
• Monoisotopic Mass: 349.1096271
• SMILES: S(=O)(=O)(N1CCC(n2cncc2)(C(=O)O)CC1)Cc1ccccc1
• Canonical SMILES: OC(=O)C1(CCN(CC1)S(=O)(=O)Cc1ccccc1)n1cncc1
• InChI: InChI=1S/C16H19N3O4S/c20-15(21)16(18-11-8-17-13-18)6-9-19(10-7-16)24(22,23)12-14-4-2-1-3-5-14/h1-5,8,11,13H,6-7,9-10,12H2,(H,20,21)
• InChIKey: VMAFMVUXDDIKAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1H-imidazol-1-yl)-1-phenylmethanesulfonylpiperidine-4-carboxylic acid
• IUPAC Traditional name: 4-(imidazol-1-yl)-1-phenylmethanesulfonylpiperidine-4-carboxylic acid
• Synonyms: 1-(benzylsulfonyl)-4-(1H-imidazol-1-yl)piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.336072
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.43025568
• LogD (pH = 7.4): -1.1450007
• Log P: -0.40978166
• Molar Refractivity: 88.0936 cm^3
• Polarizability: 34.784355 Å^3
• Polar Surface Area: 92.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.38
• LOG S: -2.53
• Polar Surface Area: 92.5 Å^2
• Rotatable Bonds: 4