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

• ChemBase ID: 399684
• Molecular Formular: C23H24N4O3
• Molecular Mass: 404.46166
• Monoisotopic Mass: 404.18484065
• SMILES: N1(C(C(=O)Nc2ccc(n3nccc3)cc2)CCCC1)Cc1c2OCOc2ccc1
• Canonical SMILES: O=C(C1CCCCN1Cc1cccc2c1OCO2)Nc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C23H24N4O3/c28-23(25-18-8-10-19(11-9-18)27-14-4-12-24-27)20-6-1-2-13-26(20)15-17-5-3-7-21-22(17)30-16-29-21/h3-5,7-12,14,20H,1-2,6,13,15-16H2,(H,25,28)
• InChIKey: XGRYGAIKHPTPSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.371228
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.3348222
• LogD (pH = 7.4): 3.5121198
• Log P: 3.5983021
• Molar Refractivity: 114.9785 cm^3
• Polarizability: 44.342133 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: 4.12
• LOG S: -4.31
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 5