1-(1H-1,3-benzodiazole-5-carbonyl)-3-(2-phenylethyl)piperidine-3-carboxylic acid

• ChemBase ID: 508641
• Molecular Formular: C22H23N3O3
• Molecular Mass: 377.43632
• Monoisotopic Mass: 377.17394161
• SMILES: C1(CN(C(=O)c2cc3nc[nH]c3cc2)CCC1)(C(=O)O)CCc1ccccc1
• Canonical SMILES: O=C(N1CCCC(C1)(CCc1ccccc1)C(=O)O)c1ccc2c(c1)nc[nH]2
• InChI: InChI=1S/C22H23N3O3/c26-20(17-7-8-18-19(13-17)24-15-23-18)25-12-4-10-22(14-25,21(27)28)11-9-16-5-2-1-3-6-16/h1-3,5-8,13,15H,4,9-12,14H2,(H,23,24)(H,27,28)
• InChIKey: UXVVUJJWFRVFAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1H-1,3-benzodiazole-5-carbonyl)-3-(2-phenylethyl)piperidine-3-carboxylic acid
• IUPAC Traditional name: 1-(1H-1,3-benzodiazole-5-carbonyl)-3-(2-phenylethyl)piperidine-3-carboxylic acid
• Synonyms: 1-(1H-benzimidazol-5-ylcarbonyl)-3-(2-phenylethyl)piperidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.1153617
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.07586
• LogD (pH = 7.4): 0.42155045
• Log P: 2.3840668
• Molar Refractivity: 105.8662 cm^3
• Polarizability: 41.585182 Å^3
• Polar Surface Area: 86.29 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.25
• LOG S: -3.87
• Polar Surface Area: 86.29 Å^2
• Rotatable Bonds: 5