1-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]-3-(prop-2-en-1-yl)piperidine-3-carboxylic acid

• ChemBase ID: 491851
• Molecular Formular: C16H24ClN3O2
• Molecular Mass: 325.83366
• Monoisotopic Mass: 325.1557047
• SMILES: c1(c(n(nc1CC)C)Cl)CN1CC(C(=O)O)(CC=C)CCC1
• Canonical SMILES: C=CCC1(CCCN(C1)Cc1c(CC)nn(c1Cl)C)C(=O)O
• InChI: InChI=1S/C16H24ClN3O2/c1-4-7-16(15(21)22)8-6-9-20(11-16)10-12-13(5-2)18-19(3)14(12)17/h4H,1,5-11H2,2-3H3,(H,21,22)
• InChIKey: SDJDPEQDNWHTGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]-3-(prop-2-en-1-yl)piperidine-3-carboxylic acid
• IUPAC Traditional name: 1-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-3-(prop-2-en-1-yl)piperidine-3-carboxylic acid
• Synonyms: 3-allyl-1-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]-3-piperidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.427623
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.13490918
• LogD (pH = 7.4): 0.11727406
• Log P: 0.13640776
• Molar Refractivity: 99.5034 cm^3
• Polarizability: 33.91035 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.95
• LOG S: -6.17
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 6