1-(2,3-dihydro-1,4-benzodioxine-5-carbonyl)-4-[(3-fluorophenyl)methyl]piperazine

• ChemBase ID: 742911
• Molecular Formular: C20H21FN2O3
• Molecular Mass: 356.3907432
• Monoisotopic Mass: 356.15362076
• SMILES: c1(C(=O)N2CCN(Cc3cc(F)ccc3)CC2)c2c(OCCO2)ccc1
• Canonical SMILES: Fc1cccc(c1)CN1CCN(CC1)C(=O)c1cccc2c1OCCO2
• InChI: InChI=1S/C20H21FN2O3/c21-16-4-1-3-15(13-16)14-22-7-9-23(10-8-22)20(24)17-5-2-6-18-19(17)26-12-11-25-18/h1-6,13H,7-12,14H2
• InChIKey: SHKDEBNPSLXUMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,3-dihydro-1,4-benzodioxine-5-carbonyl)-4-[(3-fluorophenyl)methyl]piperazine
• IUPAC Traditional name: 1-(2,3-dihydro-1,4-benzodioxine-5-carbonyl)-4-[(3-fluorophenyl)methyl]piperazine
• Synonyms: 1-(2,3-dihydro-1,4-benzodioxin-5-ylcarbonyl)-4-(3-fluorobenzyl)piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.8091459
• LogD (pH = 7.4): 2.4778645
• Log P: 2.4986653
• Molar Refractivity: 96.7663 cm^3
• Polarizability: 36.74393 Å^3
• Polar Surface Area: 42.01 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: 3.36
• LOG S: -4.67
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 3