4-(1H-1,3-benzodiazol-1-yl)-1-(1-benzofuran-2-ylmethyl)piperidine-4-carboxylic acid

• ChemBase ID: 345667
• Molecular Formular: C22H21N3O3
• Molecular Mass: 375.42044
• Monoisotopic Mass: 375.15829155
• SMILES: n1(C2(C(=O)O)CCN(Cc3oc4c(c3)cccc4)CC2)cnc2c1cccc2
• Canonical SMILES: OC(=O)C1(CCN(CC1)Cc1cc2c(o1)cccc2)n1cnc2c1cccc2
• InChI: InChI=1S/C22H21N3O3/c26-21(27)22(25-15-23-18-6-2-3-7-19(18)25)9-11-24(12-10-22)14-17-13-16-5-1-4-8-20(16)28-17/h1-8,13,15H,9-12,14H2,(H,26,27)
• InChIKey: JKPWZZWJNSNSPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8572829
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.072468534
• LogD (pH = 7.4): 0.285009
• Log P: 0.2824956
• Molar Refractivity: 104.7719 cm^3
• Polarizability: 42.828423 Å^3
• Polar Surface Area: 71.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.63
• LOG S: -8.22
• Polar Surface Area: 71.5 Å^2
• Rotatable Bonds: 4