3-(2H-1,3-benzodioxole-5-carbonyl)-1-[(3-phenyl-1H-pyrazol-4-yl)methyl]piperidine

• ChemBase ID: 575607
• Molecular Formular: C23H23N3O3
• Molecular Mass: 389.44702
• Monoisotopic Mass: 389.17394161
• SMILES: c1(c(n[nH]c1)c1ccccc1)CN1CC(C(=O)c2cc3c(OCO3)cc2)CCC1
• Canonical SMILES: O=C(c1ccc2c(c1)OCO2)C1CCCN(C1)Cc1c[nH]nc1c1ccccc1
• InChI: InChI=1S/C23H23N3O3/c27-23(17-8-9-20-21(11-17)29-15-28-20)18-7-4-10-26(13-18)14-19-12-24-25-22(19)16-5-2-1-3-6-16/h1-3,5-6,8-9,11-12,18H,4,7,10,13-15H2,(H,24,25)
• InChIKey: HUHJJCMEOJBQNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2H-1,3-benzodioxole-5-carbonyl)-1-[(3-phenyl-1H-pyrazol-4-yl)methyl]piperidine
• IUPAC Traditional name: 3-(2H-1,3-benzodioxole-5-carbonyl)-1-[(3-phenyl-1H-pyrazol-4-yl)methyl]piperidine
• Synonyms: 1,3-benzodioxol-5-yl{1-[(3-phenyl-1H-pyrazol-4-yl)methyl]-3-piperidinyl}methanone

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -3.15
• Polar Surface Area: 67.45 Å^2
• Rotatable Bonds: 5
• H Acceptors: 5
• H Donor: 1
• Log P: 3.83

JChem

• Molar Refractivity: 110.8642 cm^3
• Polarizability: 43.885777 Å^3
• Polar Surface Area: 67.45 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 14.471342
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.2568465
• LogD (pH = 7.4): 3.0305517
• Log P: 3.858393