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

• ChemBase ID: 464368
• Molecular Formular: C16H19N3O4S
• Molecular Mass: 349.40476
• Monoisotopic Mass: 349.1096271
• SMILES: S(=O)(=O)(N1CCC(n2cnc3c2cccc3)(C(=O)O)CC1)C1CC1
• Canonical SMILES: OC(=O)C1(CCN(CC1)S(=O)(=O)C1CC1)n1cnc2c1cccc2
• InChI: InChI=1S/C16H19N3O4S/c20-15(21)16(19-11-17-13-3-1-2-4-14(13)19)7-9-18(10-8-16)24(22,23)12-5-6-12/h1-4,11-12H,5-10H2,(H,20,21)
• InChIKey: SNFAJCYSBBBGGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 92.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 3.5721145
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.6547451
• LogD (pH = 7.4): -2.1254883
• Log P: -0.48980948
• Molar Refractivity: 86.7717 cm^3
• Polarizability: 35.61542 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 92.5 Å^2
• Rotatable Bonds: 3
• H Acceptors: 5
• H Donor: 1
• Log P: 1.62
• LOG S: -2.74