1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid

• ChemBase ID: 643685
• Molecular Formular: C18H19N3O5
• Molecular Mass: 357.36056
• Monoisotopic Mass: 357.13247072
• SMILES: C1(n2nccc2)(C(=O)O)CCN(C(=O)c2cc3c(OCCO3)cc2)CC1
• Canonical SMILES: OC(=O)C1(CCN(CC1)C(=O)c1ccc2c(c1)OCCO2)n1cccn1
• InChI: InChI=1S/C18H19N3O5/c22-16(13-2-3-14-15(12-13)26-11-10-25-14)20-8-4-18(5-9-20,17(23)24)21-7-1-6-19-21/h1-3,6-7,12H,4-5,8-11H2,(H,23,24)
• InChIKey: BCLUXSHHYKHMHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-4-(pyrazol-1-yl)piperidine-4-carboxylic acid
• Synonyms: 1-(2,3-dihydro-1,4-benzodioxin-6-ylcarbonyl)-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.2190413
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.5638319
• LogD (pH = 7.4): -2.7198994
• Log P: 0.4716075
• Molar Refractivity: 102.436 cm^3
• Polarizability: 34.80908 Å^3
• Polar Surface Area: 93.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.51
• LOG S: -3.1
• Polar Surface Area: 93.89 Å^2
• Rotatable Bonds: 3