1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-4-(2-methoxyphenyl)piperazine

• ChemBase ID: 444036
• Molecular Formular: C20H24N2O3
• Molecular Mass: 340.41616
• Monoisotopic Mass: 340.17869264
• SMILES: N1(c2c(OC)cccc2)CCN(CC2Oc3c(OC2)cccc3)CC1
• Canonical SMILES: COc1ccccc1N1CCN(CC1)CC1COc2c(O1)cccc2
• InChI: InChI=1S/C20H24N2O3/c1-23-18-7-3-2-6-17(18)22-12-10-21(11-13-22)14-16-15-24-19-8-4-5-9-20(19)25-16/h2-9,16H,10-15H2,1H3
• InChIKey: IQDINXFLUAYBCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-4-(2-methoxyphenyl)piperazine
• IUPAC Traditional name: 1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-4-(2-methoxyphenyl)piperazine
• Synonyms: 1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-4-(2-methoxyphenyl)piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.5327857
• LogD (pH = 7.4): 2.9664783
• Log P: 3.1453586
• Molar Refractivity: 97.7165 cm^3
• Polarizability: 37.894722 Å^3
• Polar Surface Area: 34.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.19
• LOG S: -2.95
• Polar Surface Area: 34.17 Å^2
• Rotatable Bonds: 3