1-{[3-(2H-1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl}-4-(pyridin-3-ylmethyl)piperazine

• ChemBase ID: 627477
• Molecular Formular: C20H21N5O3
• Molecular Mass: 379.41244
• Monoisotopic Mass: 379.16443956
• SMILES: n1c(noc1CN1CCN(Cc2cnccc2)CC1)c1cc2c(OCO2)cc1
• Canonical SMILES: c1ccc(cn1)CN1CCN(CC1)Cc1onc(n1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H21N5O3/c1-2-15(11-21-5-1)12-24-6-8-25(9-7-24)13-19-22-20(23-28-19)16-3-4-17-18(10-16)27-14-26-17/h1-5,10-11H,6-9,12-14H2
• InChIKey: DBBHZTHBWBGNAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[3-(2H-1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl}-4-(pyridin-3-ylmethyl)piperazine
• IUPAC Traditional name: 1-{[3-(2H-1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl}-4-(pyridin-3-ylmethyl)piperazine
• Synonyms: 1-{[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl}-4-(3-pyridinylmethyl)piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 0.71526283
• LogD (pH = 7.4): 2.100149
• Log P: 2.2538571
• Molar Refractivity: 114.2276 cm^3
• Polarizability: 40.248093 Å^3
• Polar Surface Area: 76.75 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 0
• Log P: 1.78
• LOG S: 0.04
• Polar Surface Area: 76.75 Å^2
• Rotatable Bonds: 5