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

• ChemBase ID: 516305
• Molecular Formular: C16H21N3O4S
• Molecular Mass: 351.42064
• Monoisotopic Mass: 351.12527717
• SMILES: n1(C2(C(=O)O)CCN(S(=O)(=O)CCC)CC2)cnc2c1cccc2
• Canonical SMILES: CCCS(=O)(=O)N1CCC(CC1)(C(=O)O)n1cnc2c1cccc2
• InChI: InChI=1S/C16H21N3O4S/c1-2-11-24(22,23)18-9-7-16(8-10-18,15(20)21)19-12-17-13-5-3-4-6-14(13)19/h3-6,12H,2,7-11H2,1H3,(H,20,21)
• InChIKey: BBWUNNABCPZNSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6644619
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.3772011
• LogD (pH = 7.4): -1.851082
• Log P: -0.21191935
• Molar Refractivity: 88.7093 cm^3
• Polarizability: 36.33423 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: 2.32
• LOG S: -3.35
• Polar Surface Area: 92.5 Å^2
• Rotatable Bonds: 4