4-[2-(2H-1,3-benzodioxol-5-yl)acetyl]piperazine-2-carboxylic acid

• ChemBase ID: 663826
• Molecular Formular: C14H16N2O5
• Molecular Mass: 292.28724
• Monoisotopic Mass: 292.10592162
• SMILES: N1(C(=O)Cc2cc3c(OCO3)cc2)CC(C(=O)O)NCC1
• Canonical SMILES: OC(=O)C1NCCN(C1)C(=O)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C14H16N2O5/c17-13(16-4-3-15-10(7-16)14(18)19)6-9-1-2-11-12(5-9)21-8-20-11/h1-2,5,10,15H,3-4,6-8H2,(H,18,19)
• InChIKey: YIXZSGQQVFGNHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(2H-1,3-benzodioxol-5-yl)acetyl]piperazine-2-carboxylic acid
• IUPAC Traditional name: 4-[2-(2H-1,3-benzodioxol-5-yl)acetyl]piperazine-2-carboxylic acid
• Synonyms: 4-(1,3-benzodioxol-5-ylacetyl)piperazine-2-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.1972771
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.4374163
• LogD (pH = 7.4): -2.5553424
• Log P: -2.436236
• Molar Refractivity: 71.3334 cm^3
• Polarizability: 28.29836 Å^3
• Polar Surface Area: 88.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.51
• LOG S: -3.84
• Polar Surface Area: 88.1 Å^2
• Rotatable Bonds: 3