2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-{4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazin-1-yl}acetic acid

• ChemBase ID: 569964
• Molecular Formular: C19H24N4O4
• Molecular Mass: 372.41826
• Monoisotopic Mass: 372.17975527
• SMILES: c1(n(ccn1)C)CN1CCN(C(c2cc3c(OCCO3)cc2)C(=O)O)CC1
• Canonical SMILES: OC(=O)C(c1ccc2c(c1)OCCO2)N1CCN(CC1)Cc1nccn1C
• InChI: InChI=1S/C19H24N4O4/c1-21-5-4-20-17(21)13-22-6-8-23(9-7-22)18(19(24)25)14-2-3-15-16(12-14)27-11-10-26-15/h2-5,12,18H,6-11,13H2,1H3,(H,24,25)
• InChIKey: LAVDXUWWCMYIRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-{4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazin-1-yl}acetic acid
• IUPAC Traditional name: 2,3-dihydro-1,4-benzodioxin-6-yl({4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl})acetic acid
• Synonyms: 2,3-dihydro-1,4-benzodioxin-6-yl{4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazin-1-yl}acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.1566801
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -2.2563238
• LogD (pH = 7.4): -1.8235604
• Log P: -1.7739693
• Molar Refractivity: 99.2292 cm^3
• Polarizability: 38.55791 Å^3
• Polar Surface Area: 80.06 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: 0.91
• LOG S: -4.76
• Polar Surface Area: 80.06 Å^2
• Rotatable Bonds: 5