1-(2,3-dihydro-1,4-benzodioxine-2-carbonyl)-4-(2,6-dimethylpyridin-4-yl)piperazine

• ChemBase ID: 458853
• Molecular Formular: C20H23N3O3
• Molecular Mass: 353.41492
• Monoisotopic Mass: 353.17394161
• SMILES: C1(C(=O)N2CCN(c3cc(nc(c3)C)C)CC2)Oc2c(OC1)cccc2
• Canonical SMILES: O=C(C1COc2c(O1)cccc2)N1CCN(CC1)c1cc(C)nc(c1)C
• InChI: InChI=1S/C20H23N3O3/c1-14-11-16(12-15(2)21-14)22-7-9-23(10-8-22)20(24)19-13-25-17-5-3-4-6-18(17)26-19/h3-6,11-12,19H,7-10,13H2,1-2H3
• InChIKey: ZWQKUAKQPPDMFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,3-dihydro-1,4-benzodioxine-2-carbonyl)-4-(2,6-dimethylpyridin-4-yl)piperazine
• IUPAC Traditional name: 1-(2,3-dihydro-1,4-benzodioxine-2-carbonyl)-4-(2,6-dimethylpyridin-4-yl)piperazine
• Synonyms: 1-(2,3-dihydro-1,4-benzodioxin-2-ylcarbonyl)-4-(2,6-dimethyl-4-pyridinyl)piperazine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -3.61
• Polar Surface Area: 54.9 Å^2
• Rotatable Bonds: 2
• H Acceptors: 4
• H Donor: 0
• Log P: 2.15

JChem

• Molar Refractivity: 98.0356 cm^3
• Polarizability: 37.69263 Å^3
• Polar Surface Area: 54.9 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 12.670367
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.3113684
• LogD (pH = 7.4): -0.012040887
• Log P: 1.6000352