1-(1H-1,3-benzodiazole-5-carbonyl)-4-[(2-chlorophenyl)methyl]piperidine-4-carboxylic acid

• ChemBase ID: 736898
• Molecular Formular: C21H20ClN3O3
• Molecular Mass: 397.8548
• Monoisotopic Mass: 397.1193192
• SMILES: C(=O)(N1CCC(C(=O)O)(Cc2c(Cl)cccc2)CC1)c1cc2nc[nH]c2cc1
• Canonical SMILES: OC(=O)C1(CCN(CC1)C(=O)c1ccc2c(c1)nc[nH]2)Cc1ccccc1Cl
• InChI: InChI=1S/C21H20ClN3O3/c22-16-4-2-1-3-15(16)12-21(20(27)28)7-9-25(10-8-21)19(26)14-5-6-17-18(11-14)24-13-23-17/h1-6,11,13H,7-10,12H2,(H,23,24)(H,27,28)
• InChIKey: LPMXADHQPGZASU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1H-1,3-benzodiazole-5-carbonyl)-4-[(2-chlorophenyl)methyl]piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-(1H-1,3-benzodiazole-5-carbonyl)-4-[(2-chlorophenyl)methyl]piperidine-4-carboxylic acid
• Synonyms: 1-(1H-benzimidazol-5-ylcarbonyl)-4-(2-chlorobenzyl)piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.1032853
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.069536
• LogD (pH = 7.4): 0.4173719
• Log P: 2.3787446
• Molar Refractivity: 106.224 cm^3
• Polarizability: 41.61738 Å^3
• Polar Surface Area: 86.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.38
• LOG S: -4.13
• Polar Surface Area: 86.29 Å^2
• Rotatable Bonds: 4