4-(1H-1,3-benzodiazol-1-yl)-1-[(2-methylphenyl)methyl]piperidine-4-carboxylic acid

• ChemBase ID: 517351
• Molecular Formular: C21H23N3O2
• Molecular Mass: 349.42622
• Monoisotopic Mass: 349.17902699
• SMILES: n1(C2(C(=O)O)CCN(Cc3c(C)cccc3)CC2)cnc2c1cccc2
• Canonical SMILES: Cc1ccccc1CN1CCC(CC1)(C(=O)O)n1cnc2c1cccc2
• InChI: InChI=1S/C21H23N3O2/c1-16-6-2-3-7-17(16)14-23-12-10-21(11-13-23,20(25)26)24-15-22-18-8-4-5-9-19(18)24/h2-9,15H,10-14H2,1H3,(H,25,26)
• InChIKey: WIWWBPGDQYQEHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1H-1,3-benzodiazol-1-yl)-1-[(2-methylphenyl)methyl]piperidine-4-carboxylic acid
• IUPAC Traditional name: 4-(1,3-benzodiazol-1-yl)-1-[(2-methylphenyl)methyl]piperidine-4-carboxylic acid
• Synonyms: 4-(1H-benzimidazol-1-yl)-1-(2-methylbenzyl)piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6104822
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.51374346
• LogD (pH = 7.4): 0.7190819
• Log P: 0.7152407
• Molar Refractivity: 101.0945 cm^3
• Polarizability: 40.215775 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.64
• LOG S: -6.93
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 4