1-(3-ethyl-1-methyl-1H-pyrazole-5-carbonyl)-3-(2-methoxyethyl)piperidine-3-carboxylic acid

• ChemBase ID: 862606
• Molecular Formular: C16H25N3O4
• Molecular Mass: 323.3874
• Monoisotopic Mass: 323.1845063
• SMILES: c1(n(nc(c1)CC)C)C(=O)N1CC(C(=O)O)(CCC1)CCOC
• Canonical SMILES: COCCC1(CCCN(C1)C(=O)c1cc(nn1C)CC)C(=O)O
• InChI: InChI=1S/C16H25N3O4/c1-4-12-10-13(18(2)17-12)14(20)19-8-5-6-16(11-19,15(21)22)7-9-23-3/h10H,4-9,11H2,1-3H3,(H,21,22)
• InChIKey: MWQDASZWCUERHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-ethyl-1-methyl-1H-pyrazole-5-carbonyl)-3-(2-methoxyethyl)piperidine-3-carboxylic acid
• IUPAC Traditional name: 1-(5-ethyl-2-methylpyrazole-3-carbonyl)-3-(2-methoxyethyl)piperidine-3-carboxylic acid
• Synonyms: 1-[(3-ethyl-1-methyl-1H-pyrazol-5-yl)carbonyl]-3-(2-methoxyethyl)-3-piperidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9611301
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.6651503
• LogD (pH = 7.4): -2.2968693
• Log P: 0.8870544
• Molar Refractivity: 96.9389 cm^3
• Polarizability: 32.475014 Å^3
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.62
• LOG S: -2.34
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 6