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

• ChemBase ID: 859179
• Molecular Formular: C17H18N4O4
• Molecular Mass: 342.34922
• Monoisotopic Mass: 342.13280508
• SMILES: c1(N2CCN(C(c3cc4c(OCO4)cc3)C(=O)O)CC2)ncccn1
• Canonical SMILES: OC(=O)C(c1ccc2c(c1)OCO2)N1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C17H18N4O4/c22-16(23)15(12-2-3-13-14(10-12)25-11-24-13)20-6-8-21(9-7-20)17-18-4-1-5-19-17/h1-5,10,15H,6-9,11H2,(H,22,23)
• InChIKey: FWEWIKABRQEDLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.7680036
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): -0.74778986
• LogD (pH = 7.4): -1.6744022
• Log P: -0.59296614
• Molar Refractivity: 89.3564 cm^3
• Polarizability: 34.152252 Å^3
• Polar Surface Area: 88.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.55
• LOG S: -5.94
• Polar Surface Area: 88.02 Å^2
• Rotatable Bonds: 4