4-(1H-1,3-benzodiazol-1-yl)-1-(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)piperidine-4-carboxylic acid

• ChemBase ID: 698184
• Molecular Formular: C20H19N7O2
• Molecular Mass: 389.41056
• Monoisotopic Mass: 389.16002288
• SMILES: c1(n(nnn1)c1ccccc1)N1CCC(n2cnc3c2cccc3)(C(=O)O)CC1
• Canonical SMILES: OC(=O)C1(CCN(CC1)c1nnnn1c1ccccc1)n1cnc2c1cccc2
• InChI: InChI=1S/C20H19N7O2/c28-18(29)20(26-14-21-16-8-4-5-9-17(16)26)10-12-25(13-11-20)19-22-23-24-27(19)15-6-2-1-3-7-15/h1-9,14H,10-13H2,(H,28,29)
• InChIKey: QKCASKHLRQGFLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1H-1,3-benzodiazol-1-yl)-1-(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 4-(1,3-benzodiazol-1-yl)-1-(1-phenyl-1,2,3,4-tetrazol-5-yl)piperidine-4-carboxylic acid
• Synonyms: 4-(1H-benzimidazol-1-yl)-1-(1-phenyl-1H-tetrazol-5-yl)piperidine-4-carboxylic acid

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 4
• H Acceptors: 6
• H Donor: 1
• Log P: 2.38
• LOG S: -3.68
• Polar Surface Area: 101.96 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 3.5608218
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.464406
• LogD (pH = 7.4): -0.005975859
• Log P: 1.629288
• Molar Refractivity: 108.3474 cm^3
• Polarizability: 41.530575 Å^3
• Polar Surface Area: 101.96 Å^2
• Rotatable Bonds: 4