2-{1-[(3-methyl-1-propyl-1H-pyrazol-4-yl)methyl]piperidin-2-yl}acetic acid

• ChemBase ID: 687540
• Molecular Formular: C15H25N3O2
• Molecular Mass: 279.3779
• Monoisotopic Mass: 279.19467706
• SMILES: c1(c(nn(c1)CCC)C)CN1C(CC(=O)O)CCCC1
• Canonical SMILES: CCCn1nc(c(c1)CN1CCCCC1CC(=O)O)C
• InChI: InChI=1S/C15H25N3O2/c1-3-7-18-11-13(12(2)16-18)10-17-8-5-4-6-14(17)9-15(19)20/h11,14H,3-10H2,1-2H3,(H,19,20)
• InChIKey: SWRJBIYAEVUWGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(3-methyl-1-propyl-1H-pyrazol-4-yl)methyl]piperidin-2-yl}acetic acid
• IUPAC Traditional name: {1-[(3-methyl-1-propylpyrazol-4-yl)methyl]piperidin-2-yl}acetic acid
• Synonyms: {1-[(3-methyl-1-propyl-1H-pyrazol-4-yl)methyl]piperidin-2-yl}acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.423491
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.75352466
• LogD (pH = 7.4): -0.7586556
• Log P: -0.7516723
• Molar Refractivity: 89.9644 cm^3
• Polarizability: 30.385273 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: 1.67
• LOG S: -4.73
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 6