1-(2H-1,3-benzodioxole-5-carbonyl)-2-(4-methylpiperazine-1-carbonyl)piperazine

• ChemBase ID: 865751
• Molecular Formular: C18H24N4O4
• Molecular Mass: 360.40756
• Monoisotopic Mass: 360.17975527
• SMILES: N1(C(C(=O)N2CCN(CC2)C)CNCC1)C(=O)c1cc2c(OCO2)cc1
• Canonical SMILES: CN1CCN(CC1)C(=O)C1CNCCN1C(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C18H24N4O4/c1-20-6-8-21(9-7-20)18(24)14-11-19-4-5-22(14)17(23)13-2-3-15-16(10-13)26-12-25-15/h2-3,10,14,19H,4-9,11-12H2,1H3
• InChIKey: QWYZOUZEPAWNMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2H-1,3-benzodioxole-5-carbonyl)-2-(4-methylpiperazine-1-carbonyl)piperazine
• IUPAC Traditional name: 1-(2H-1,3-benzodioxole-5-carbonyl)-2-(4-methylpiperazine-1-carbonyl)piperazine
• Synonyms: 1-(1,3-benzodioxol-5-ylcarbonyl)-2-[(4-methyl-1-piperazinyl)carbonyl]piperazine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.815233
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -3.4462433
• LogD (pH = 7.4): -0.74881536
• Log P: -0.46398795
• Molar Refractivity: 94.9477 cm^3
• Polarizability: 36.892452 Å^3
• Polar Surface Area: 74.35 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -1.12
• LOG S: -2.18
• Polar Surface Area: 74.35 Å^2
• Rotatable Bonds: 2