4-(7-methyl-2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperazine-2-carboxylic acid

• ChemBase ID: 356129
• Molecular Formular: C15H18N2O5
• Molecular Mass: 306.31382
• Monoisotopic Mass: 306.12157169
• SMILES: C(=O)(N1CC(C(=O)O)NCC1)c1cc2c(cc1C)OCCO2
• Canonical SMILES: OC(=O)C1NCCN(C1)C(=O)c1cc2OCCOc2cc1C
• InChI: InChI=1S/C15H18N2O5/c1-9-6-12-13(22-5-4-21-12)7-10(9)14(18)17-3-2-16-11(8-17)15(19)20/h6-7,11,16H,2-5,8H2,1H3,(H,19,20)
• InChIKey: MUYKDHATUJUFPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(7-methyl-2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperazine-2-carboxylic acid
• IUPAC Traditional name: 4-(7-methyl-2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperazine-2-carboxylic acid
• Synonyms: 4-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)carbonyl]piperazine-2-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 0.96912473
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.0171924
• LogD (pH = 7.4): -2.135266
• Log P: -2.0157874
• Molar Refractivity: 77.5137 cm^3
• Polarizability: 29.850222 Å^3
• Polar Surface Area: 88.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.95
• LOG S: -4.32
• Polar Surface Area: 88.1 Å^2
• Rotatable Bonds: 2