2-(3-phenylpiperidine-1-carbonyl)-1H-1,3-benzodiazole

• ChemBase ID: 856235
• Molecular Formular: C19H19N3O
• Molecular Mass: 305.37366
• Monoisotopic Mass: 305.15281224
• SMILES: c1(nc2c([nH]1)cccc2)C(=O)N1CC(c2ccccc2)CCC1
• Canonical SMILES: O=C(c1nc2c([nH]1)cccc2)N1CCCC(C1)c1ccccc1
• InChI: InChI=1S/C19H19N3O/c23-19(18-20-16-10-4-5-11-17(16)21-18)22-12-6-9-15(13-22)14-7-2-1-3-8-14/h1-5,7-8,10-11,15H,6,9,12-13H2,(H,20,21)
• InChIKey: QXSDBAFHHXYRRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-phenylpiperidine-1-carbonyl)-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-(3-phenylpiperidine-1-carbonyl)-1H-1,3-benzodiazole
• Synonyms: 2-[(3-phenylpiperidin-1-yl)carbonyl]-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.786892
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.2838097
• LogD (pH = 7.4): 3.2688966
• Log P: 3.2841842
• Molar Refractivity: 90.0261 cm^3
• Polarizability: 35.59227 Å^3
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.3
• LOG S: -4.25
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 2