1-(2H-1,3-benzodioxol-4-ylmethyl)-3-[4-(propan-2-yl)-1H-pyrazol-5-yl]piperidine

• ChemBase ID: 428659
• Molecular Formular: C19H25N3O2
• Molecular Mass: 327.4207
• Monoisotopic Mass: 327.19467706
• SMILES: c1(c(cn[nH]1)C(C)C)C1CN(Cc2c3OCOc3ccc2)CCC1
• Canonical SMILES: CC(c1cn[nH]c1C1CCCN(C1)Cc1cccc2c1OCO2)C
• InChI: InChI=1S/C19H25N3O2/c1-13(2)16-9-20-21-18(16)14-6-4-8-22(10-14)11-15-5-3-7-17-19(15)24-12-23-17/h3,5,7,9,13-14H,4,6,8,10-12H2,1-2H3,(H,20,21)
• InChIKey: IZKRFUVYVMYEJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2H-1,3-benzodioxol-4-ylmethyl)-3-[4-(propan-2-yl)-1H-pyrazol-5-yl]piperidine
• IUPAC Traditional name: 1-(2H-1,3-benzodioxol-4-ylmethyl)-3-(4-isopropyl-2H-pyrazol-3-yl)piperidine
• Synonyms: 1-(1,3-benzodioxol-4-ylmethyl)-3-(4-isopropyl-1H-pyrazol-5-yl)piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.314016
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.40677795
• LogD (pH = 7.4): 2.165663
• Log P: 3.2418625
• Molar Refractivity: 94.8871 cm^3
• Polarizability: 36.4022 Å^3
• Polar Surface Area: 50.38 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.3
• LOG S: -3.75
• Polar Surface Area: 50.38 Å^2
• Rotatable Bonds: 3