1-(4-chloro-1,5-dimethyl-1H-pyrazole-3-carbonyl)-3-propylpiperidine-3-carboxylic acid

• ChemBase ID: 686687
• Molecular Formular: C15H22ClN3O3
• Molecular Mass: 327.80648
• Monoisotopic Mass: 327.13496926
• SMILES: c1(nn(c(c1Cl)C)C)C(=O)N1CC(C(=O)O)(CCC1)CCC
• Canonical SMILES: CCCC1(CCCN(C1)C(=O)c1nn(c(c1Cl)C)C)C(=O)O
• InChI: InChI=1S/C15H22ClN3O3/c1-4-6-15(14(21)22)7-5-8-19(9-15)13(20)12-11(16)10(2)18(3)17-12/h4-9H2,1-3H3,(H,21,22)
• InChIKey: LCIMJHNGDJMGDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-chloro-1,5-dimethyl-1H-pyrazole-3-carbonyl)-3-propylpiperidine-3-carboxylic acid
• IUPAC Traditional name: 1-(4-chloro-1,5-dimethylpyrazole-3-carbonyl)-3-propylpiperidine-3-carboxylic acid
• Synonyms: 1-[(4-chloro-1,5-dimethyl-1H-pyrazol-3-yl)carbonyl]-3-propylpiperidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.053718
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1047076
• LogD (pH = 7.4): -0.5647501
• Log P: 2.5627244
• Molar Refractivity: 95.3466 cm^3
• Polarizability: 31.88553 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.74
• LOG S: -3.08
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 4