1-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-N-[4-(1H-pyrazol-1-yl)phenyl]piperidine-2-carboxamide

• ChemBase ID: 319210
• Molecular Formular: C24H26N4O4
• Molecular Mass: 434.48764
• Monoisotopic Mass: 434.19540533
• SMILES: N1(C(C(=O)Nc2ccc(n3nccc3)cc2)CCCC1)Cc1cc2c(c(c1)OC)OCO2
• Canonical SMILES: COc1cc(CN2CCCCC2C(=O)Nc2ccc(cc2)n2cccn2)cc2c1OCO2
• InChI: InChI=1S/C24H26N4O4/c1-30-21-13-17(14-22-23(21)32-16-31-22)15-27-11-3-2-5-20(27)24(29)26-18-6-8-19(9-7-18)28-12-4-10-25-28/h4,6-10,12-14,20H,2-3,5,11,15-16H2,1H3,(H,26,29)
• InChIKey: CPJYXNCOMGONEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-N-[4-(1H-pyrazol-1-yl)phenyl]piperidine-2-carboxamide
• IUPAC Traditional name: 1-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-N-[4-(pyrazol-1-yl)phenyl]piperidine-2-carboxamide
• Synonyms: 1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-N-[4-(1H-pyrazol-1-yl)phenyl]-2-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.371229
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.330266
• LogD (pH = 7.4): 3.379832
• Log P: 3.440631
• Molar Refractivity: 121.4417 cm^3
• Polarizability: 46.863716 Å^3
• Polar Surface Area: 77.85 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 4.11
• LOG S: -4.05
• Polar Surface Area: 77.85 Å^2
• Rotatable Bonds: 5