2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-(2,6-dimethylpyridin-4-yl)piperazin-1-yl]acetic acid

• ChemBase ID: 706547
• Molecular Formular: C21H25N3O4
• Molecular Mass: 383.4409
• Monoisotopic Mass: 383.1845063
• SMILES: N1(c2cc(nc(c2)C)C)CCN(C(c2cc3c(OCCO3)cc2)C(=O)O)CC1
• Canonical SMILES: OC(=O)C(c1ccc2c(c1)OCCO2)N1CCN(CC1)c1cc(C)nc(c1)C
• InChI: InChI=1S/C21H25N3O4/c1-14-11-17(12-15(2)22-14)23-5-7-24(8-6-23)20(21(25)26)16-3-4-18-19(13-16)28-10-9-27-18/h3-4,11-13,20H,5-10H2,1-2H3,(H,25,26)
• InChIKey: FZSYPYUFPTUCDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-(2,6-dimethylpyridin-4-yl)piperazin-1-yl]acetic acid
• IUPAC Traditional name: 2,3-dihydro-1,4-benzodioxin-6-yl[4-(2,6-dimethylpyridin-4-yl)piperazin-1-yl]acetic acid
• Synonyms: 2,3-dihydro-1,4-benzodioxin-6-yl[4-(2,6-dimethylpyridin-4-yl)piperazin-1-yl]acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 0.8972929
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -2.331674
• LogD (pH = 7.4): -0.7925189
• Log P: -0.4371476
• Molar Refractivity: 104.9627 cm^3
• Polarizability: 40.367645 Å^3
• Polar Surface Area: 75.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.97
• LOG S: -6.6
• Polar Surface Area: 75.13 Å^2
• Rotatable Bonds: 4