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

• ChemBase ID: 832189
• Molecular Formular: C17H19N5O5
• Molecular Mass: 373.36326
• Monoisotopic Mass: 373.13861873
• SMILES: c1(C(=O)N2CCN(C(c3cc4c(OCCO4)cc3)C(=O)O)CC2)nc[nH]n1
• Canonical SMILES: OC(=O)C(c1ccc2c(c1)OCCO2)N1CCN(CC1)C(=O)c1n[nH]cn1
• InChI: InChI=1S/C17H19N5O5/c23-16(15-18-10-19-20-15)22-5-3-21(4-6-22)14(17(24)25)11-1-2-12-13(9-11)27-8-7-26-12/h1-2,9-10,14H,3-8H2,(H,24,25)(H,18,19,20)
• InChIKey: QHSLLUWSFXUYMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-(1H-1,2,4-triazole-3-carbonyl)piperazin-1-yl]acetic acid
• IUPAC Traditional name: 2,3-dihydro-1,4-benzodioxin-6-yl[4-(1H-1,2,4-triazole-3-carbonyl)piperazin-1-yl]acetic acid
• Synonyms: 2,3-dihydro-1,4-benzodioxin-6-yl[4-(1H-1,2,4-triazol-3-ylcarbonyl)piperazin-1-yl]acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 0.6314761
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): -2.5767007
• LogD (pH = 7.4): -3.1844652
• Log P: -2.5463922
• Molar Refractivity: 94.9022 cm^3
• Polarizability: 35.51838 Å^3
• Polar Surface Area: 120.88 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 2
• Log P: -0.28
• LOG S: -5.06
• Polar Surface Area: 120.88 Å^2
• Rotatable Bonds: 4