1-{[1-(2-carboxyethyl)-1H-pyrazol-4-yl]methyl}-3-ethylpiperidine-3-carboxylic acid

• ChemBase ID: 833815
• Molecular Formular: C15H23N3O4
• Molecular Mass: 309.36082
• Monoisotopic Mass: 309.16885623
• SMILES: C1(C(=O)O)(CN(Cc2cn(nc2)CCC(=O)O)CCC1)CC
• Canonical SMILES: CCC1(CCCN(C1)Cc1cnn(c1)CCC(=O)O)C(=O)O
• InChI: InChI=1S/C15H23N3O4/c1-2-15(14(21)22)5-3-6-17(11-15)9-12-8-16-18(10-12)7-4-13(19)20/h8,10H,2-7,9,11H2,1H3,(H,19,20)(H,21,22)
• InChIKey: UWFRAWMGTXOPTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[1-(2-carboxyethyl)-1H-pyrazol-4-yl]methyl}-3-ethylpiperidine-3-carboxylic acid
• IUPAC Traditional name: 1-{[1-(2-carboxyethyl)pyrazol-4-yl]methyl}-3-ethylpiperidine-3-carboxylic acid
• Synonyms: 1-{[1-(2-carboxyethyl)-1H-pyrazol-4-yl]methyl}-3-ethylpiperidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.164026
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.0983334
• LogD (pH = 7.4): -4.689468
• Log P: -1.8420224
• Molar Refractivity: 91.618 cm^3
• Polarizability: 31.125183 Å^3
• Polar Surface Area: 95.66 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.67
• LOG S: -4.1
• Polar Surface Area: 95.66 Å^2
• Rotatable Bonds: 7