2-{2-[4-(piperidin-1-yl)butoxy]phenyl}-1H-1,3-benzodiazole-6-carboxylic acid

• ChemBase ID: 590964
• Molecular Formular: C23H27N3O3
• Molecular Mass: 393.47878
• Monoisotopic Mass: 393.20524174
• SMILES: c1(nc2c([nH]1)cc(C(=O)O)cc2)c1c(OCCCCN2CCCCC2)cccc1
• Canonical SMILES: OC(=O)c1ccc2c(c1)[nH]c(n2)c1ccccc1OCCCCN1CCCCC1
• InChI: InChI=1S/C23H27N3O3/c27-23(28)17-10-11-19-20(16-17)25-22(24-19)18-8-2-3-9-21(18)29-15-7-6-14-26-12-4-1-5-13-26/h2-3,8-11,16H,1,4-7,12-15H2,(H,24,25)(H,27,28)
• InChIKey: YNTVHNOYTFDQSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[4-(piperidin-1-yl)butoxy]phenyl}-1H-1,3-benzodiazole-6-carboxylic acid
• IUPAC Traditional name: 2-{2-[4-(piperidin-1-yl)butoxy]phenyl}-3H-1,3-benzodiazole-5-carboxylic acid
• Synonyms: 2-[2-(4-piperidin-1-ylbutoxy)phenyl]-1H-benzimidazole-6-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.9672477
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.3801682
• LogD (pH = 7.4): 1.4964695
• Log P: 1.4948521
• Molar Refractivity: 123.4606 cm^3
• Polarizability: 45.310246 Å^3
• Polar Surface Area: 78.45 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.66
• LOG S: -4.34
• Polar Surface Area: 78.45 Å^2
• Rotatable Bonds: 8