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

• ChemBase ID: 829363
• Molecular Formular: C18H21N5O2
• Molecular Mass: 339.39164
• Monoisotopic Mass: 339.16952494
• SMILES: n1(C2(C(=O)O)CCN(Cc3nc([nH]c3)C)CC2)cnc2c1cccc2
• Canonical SMILES: OC(=O)C1(CCN(CC1)Cc1c[nH]c(n1)C)n1cnc2c1cccc2
• InChI: InChI=1S/C18H21N5O2/c1-13-19-10-14(21-13)11-22-8-6-18(7-9-22,17(24)25)23-12-20-15-4-2-3-5-16(15)23/h2-5,10,12H,6-9,11H2,1H3,(H,19,21)(H,24,25)
• InChIKey: ZDJOZEBEZTZXTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.2531488
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.7429292
• LogD (pH = 7.4): -1.5652391
• Log P: -1.5210924
• Molar Refractivity: 92.9266 cm^3
• Polarizability: 37.01006 Å^3
• Polar Surface Area: 87.04 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.59
• LOG S: -4.25
• Polar Surface Area: 87.04 Å^2
• Rotatable Bonds: 4