1-(2H-1,3-benzodioxol-5-ylmethyl)-4-(pyridin-3-yl)piperazine

• ChemBase ID: 496664
• Molecular Formular: C17H19N3O2
• Molecular Mass: 297.35166
• Monoisotopic Mass: 297.14772686
• SMILES: N1(c2cnccc2)CCN(Cc2cc3c(OCO3)cc2)CC1
• Canonical SMILES: c1ccc(cn1)N1CCN(CC1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C17H19N3O2/c1-2-15(11-18-5-1)20-8-6-19(7-9-20)12-14-3-4-16-17(10-14)22-13-21-16/h1-5,10-11H,6-9,12-13H2
• InChIKey: USTREHFMLJGXCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2H-1,3-benzodioxol-5-ylmethyl)-4-(pyridin-3-yl)piperazine
• IUPAC Traditional name: 1-(2H-1,3-benzodioxol-5-ylmethyl)-4-(pyridin-3-yl)piperazine
• Synonyms: 1-(1,3-benzodioxol-5-ylmethyl)-4-pyridin-3-ylpiperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.2876486
• LogD (pH = 7.4): 1.871384
• Log P: 2.0584433
• Molar Refractivity: 84.7593 cm^3
• Polarizability: 32.627514 Å^3
• Polar Surface Area: 37.83 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.1
• LOG S: -2.15
• Polar Surface Area: 37.83 Å^2
• Rotatable Bonds: 3