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

• ChemBase ID: 644481
• Molecular Formular: C15H18N2O5
• Molecular Mass: 306.31382
• Monoisotopic Mass: 306.12157169
• SMILES: N1(C(=O)CCc2cc3c(OCO3)cc2)CC(C(=O)O)NCC1
• Canonical SMILES: OC(=O)C1NCCN(C1)C(=O)CCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C15H18N2O5/c18-14(17-6-5-16-11(8-17)15(19)20)4-2-10-1-3-12-13(7-10)22-9-21-12/h1,3,7,11,16H,2,4-6,8-9H2,(H,19,20)
• InChIKey: XEGXXMWBLOWYCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.456248
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.9870611
• LogD (pH = 7.4): -2.1051345
• Log P: -1.9859113
• Molar Refractivity: 75.9344 cm^3
• Polarizability: 30.126106 Å^3
• Polar Surface Area: 88.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.02
• LOG S: -4.38
• Polar Surface Area: 88.1 Å^2
• Rotatable Bonds: 4