3-(2-methoxyethyl)-1-(1H-pyrazole-3-carbonyl)piperidine-3-carboxylic acid

• ChemBase ID: 581617
• Molecular Formular: C13H19N3O4
• Molecular Mass: 281.30766
• Monoisotopic Mass: 281.1375561
• SMILES: N1(C(=O)c2n[nH]cc2)CC(C(=O)O)(CCC1)CCOC
• Canonical SMILES: COCCC1(CCCN(C1)C(=O)c1cc[nH]n1)C(=O)O
• InChI: InChI=1S/C13H19N3O4/c1-20-8-5-13(12(18)19)4-2-7-16(9-13)11(17)10-3-6-14-15-10/h3,6H,2,4-5,7-9H2,1H3,(H,14,15)(H,18,19)
• InChIKey: JHECWTPJVKOORD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methoxyethyl)-1-(1H-pyrazole-3-carbonyl)piperidine-3-carboxylic acid
• IUPAC Traditional name: 3-(2-methoxyethyl)-1-(1H-pyrazole-3-carbonyl)piperidine-3-carboxylic acid
• Synonyms: 3-(2-methoxyethyl)-1-(1H-pyrazol-3-ylcarbonyl)-3-piperidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9391553
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.1707847
• LogD (pH = 7.4): -2.7961829
• Log P: 0.39732152
• Molar Refractivity: 72.255 cm^3
• Polarizability: 27.152618 Å^3
• Polar Surface Area: 95.52 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.46
• LOG S: -1.31
• Polar Surface Area: 95.52 Å^2
• Rotatable Bonds: 5