1-(2H-1,3-benzodioxol-4-ylmethyl)-N-[3-(1H-pyrazol-1-yl)phenyl]piperidine-3-carboxamide

• ChemBase ID: 329799
• Molecular Formular: C23H24N4O3
• Molecular Mass: 404.46166
• Monoisotopic Mass: 404.18484065
• SMILES: n1(nccc1)c1cc(NC(=O)C2CN(Cc3c4OCOc4ccc3)CCC2)ccc1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1cccc2c1OCO2)Nc1cccc(c1)n1cccn1
• InChI: InChI=1S/C23H24N4O3/c28-23(25-19-7-2-8-20(13-19)27-12-4-10-24-27)18-6-3-11-26(15-18)14-17-5-1-9-21-22(17)30-16-29-21/h1-2,4-5,7-10,12-13,18H,3,6,11,14-16H2,(H,25,28)
• InChIKey: ZYKDWGBQVYZCJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2H-1,3-benzodioxol-4-ylmethyl)-N-[3-(1H-pyrazol-1-yl)phenyl]piperidine-3-carboxamide
• IUPAC Traditional name: 1-(2H-1,3-benzodioxol-4-ylmethyl)-N-[3-(pyrazol-1-yl)phenyl]piperidine-3-carboxamide
• Synonyms: 1-(1,3-benzodioxol-4-ylmethyl)-N-[3-(1H-pyrazol-1-yl)phenyl]-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.75722
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.63545233
• LogD (pH = 7.4): 2.4095724
• Log P: 3.2870145
• Molar Refractivity: 115.2345 cm^3
• Polarizability: 44.344067 Å^3
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.81
• LOG S: -4.51
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 5