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

• ChemBase ID: 531410
• Molecular Formular: C19H23N3O3
• Molecular Mass: 341.40422
• Monoisotopic Mass: 341.17394161
• SMILES: C(=O)(C1CN(CCCn2nccc2)CCC1)c1cc2c(OCO2)cc1
• Canonical SMILES: O=C(c1ccc2c(c1)OCO2)C1CCCN(C1)CCCn1cccn1
• InChI: InChI=1S/C19H23N3O3/c23-19(15-5-6-17-18(12-15)25-14-24-17)16-4-1-8-21(13-16)9-3-11-22-10-2-7-20-22/h2,5-7,10,12,16H,1,3-4,8-9,11,13-14H2
• InChIKey: NAJLLUPPFVQDIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.501831
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.9250563
• LogD (pH = 7.4): 0.786164
• Log P: 2.0862007
• Molar Refractivity: 105.6578 cm^3
• Polarizability: 36.54352 Å^3
• Polar Surface Area: 56.59 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.57
• LOG S: -2.01
• Polar Surface Area: 56.59 Å^2
• Rotatable Bonds: 6