1-(1H-1,3-benzodiazol-2-ylmethyl)-N-[3-(1H-pyrazol-1-yl)phenyl]piperidine-3-carboxamide

• ChemBase ID: 498418
• Molecular Formular: C23H24N6O
• Molecular Mass: 400.47626
• Monoisotopic Mass: 400.20115942
• SMILES: n1c([nH]c2c1cccc2)CN1CC(C(=O)Nc2cc(n3nccc3)ccc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1nc2c([nH]1)cccc2)Nc1cccc(c1)n1cccn1
• InChI: InChI=1S/C23H24N6O/c30-23(25-18-7-3-8-19(14-18)29-13-5-11-24-29)17-6-4-12-28(15-17)16-22-26-20-9-1-2-10-21(20)27-22/h1-3,5,7-11,13-14,17H,4,6,12,15-16H2,(H,25,30)(H,26,27)
• InChIKey: WHTMGJUVXFJUEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1H-1,3-benzodiazol-2-ylmethyl)-N-[3-(1H-pyrazol-1-yl)phenyl]piperidine-3-carboxamide
• IUPAC Traditional name: 1-(1H-1,3-benzodiazol-2-ylmethyl)-N-[3-(pyrazol-1-yl)phenyl]piperidine-3-carboxamide
• Synonyms: 1-(1H-benzimidazol-2-ylmethyl)-N-[3-(1H-pyrazol-1-yl)phenyl]-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.478175
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0596725
• LogD (pH = 7.4): 2.6829693
• Log P: 3.0232058
• Molar Refractivity: 117.7051 cm^3
• Polarizability: 46.229458 Å^3
• Polar Surface Area: 78.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.66
• LOG S: -5.0
• Polar Surface Area: 78.84 Å^2
• Rotatable Bonds: 5