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

• ChemBase ID: 651361
• Molecular Formular: C19H23N3O3
• Molecular Mass: 341.40422
• Monoisotopic Mass: 341.17394161
• SMILES: c1([nH]nc(c1)CC)CN1CC(C(=O)c2cc3c(OCO3)cc2)CCC1
• Canonical SMILES: CCc1n[nH]c(c1)CN1CCCC(C1)C(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H23N3O3/c1-2-15-9-16(21-20-15)11-22-7-3-4-14(10-22)19(23)13-5-6-17-18(8-13)25-12-24-17/h5-6,8-9,14H,2-4,7,10-12H2,1H3,(H,20,21)
• InChIKey: HDGNQWRNEZTKCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.541907
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.0626013
• LogD (pH = 7.4): 2.4301884
• Log P: 2.5772243
• Molar Refractivity: 95.1959 cm^3
• Polarizability: 36.540394 Å^3
• Polar Surface Area: 67.45 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.23
• LOG S: -2.59
• Polar Surface Area: 67.45 Å^2
• Rotatable Bonds: 5