2-[4-(2H-1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(furan-3-yl)acetic acid

• ChemBase ID: 828553
• Molecular Formular: C18H20N2O5
• Molecular Mass: 344.3618
• Monoisotopic Mass: 344.13722175
• SMILES: N1(C(c2cocc2)C(=O)O)CCN(Cc2cc3c(OCO3)cc2)CC1
• Canonical SMILES: OC(=O)C(c1cocc1)N1CCN(CC1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C18H20N2O5/c21-18(22)17(14-3-8-23-11-14)20-6-4-19(5-7-20)10-13-1-2-15-16(9-13)25-12-24-15/h1-3,8-9,11,17H,4-7,10,12H2,(H,21,22)
• InChIKey: OGONUIODXNXZBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(2H-1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(furan-3-yl)acetic acid
• IUPAC Traditional name: [4-(2H-1,3-benzodioxol-5-ylmethyl)piperazin-1-yl](furan-3-yl)acetic acid
• Synonyms: [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl](3-furyl)acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9013898
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.62733936
• LogD (pH = 7.4): -1.0020151
• Log P: -0.64072776
• Molar Refractivity: 89.3736 cm^3
• Polarizability: 35.012184 Å^3
• Polar Surface Area: 75.38 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.67
• LOG S: -5.21
• Polar Surface Area: 75.38 Å^2
• Rotatable Bonds: 5