1-(2H-1,3-benzodioxole-5-carbonyl)-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid

• ChemBase ID: 399541
• Molecular Formular: C17H17N3O5
• Molecular Mass: 343.33398
• Monoisotopic Mass: 343.11682066
• SMILES: C1(n2nccc2)(C(=O)O)CCN(C(=O)c2cc3c(OCO3)cc2)CC1
• Canonical SMILES: OC(=O)C1(CCN(CC1)C(=O)c1ccc2c(c1)OCO2)n1cccn1
• InChI: InChI=1S/C17H17N3O5/c21-15(12-2-3-13-14(10-12)25-11-24-13)19-8-4-17(5-9-19,16(22)23)20-7-1-6-18-20/h1-3,6-7,10H,4-5,8-9,11H2,(H,22,23)
• InChIKey: DPAWQMMZPJWKDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2H-1,3-benzodioxole-5-carbonyl)-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-(2H-1,3-benzodioxole-5-carbonyl)-4-(pyrazol-1-yl)piperidine-4-carboxylic acid
• Synonyms: 1-(1,3-benzodioxol-5-ylcarbonyl)-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.2010028
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.4719832
• LogD (pH = 7.4): -2.6130655
• Log P: 0.5737018
• Molar Refractivity: 97.2455 cm^3
• Polarizability: 32.98066 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: 0.0
• LOG S: -3.01
• Polar Surface Area: 93.89 Å^2
• Rotatable Bonds: 3