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

• ChemBase ID: 739516
• Molecular Formular: C19H25N3O2
• Molecular Mass: 327.4207
• Monoisotopic Mass: 327.19467706
• SMILES: N1(Cc2ccc(CC(=O)O)cc2)C(CCn2nccc2)CCCC1
• Canonical SMILES: OC(=O)Cc1ccc(cc1)CN1CCCCC1CCn1cccn1
• InChI: InChI=1S/C19H25N3O2/c23-19(24)14-16-5-7-17(8-6-16)15-21-11-2-1-4-18(21)9-13-22-12-3-10-20-22/h3,5-8,10,12,18H,1-2,4,9,11,13-15H2,(H,23,24)
• InChIKey: SSYKMWCBBMQSBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-({2-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}methyl)phenyl]acetic acid
• IUPAC Traditional name: [4-({2-[2-(pyrazol-1-yl)ethyl]piperidin-1-yl}methyl)phenyl]acetic acid
• Synonyms: [4-({2-[2-(1H-pyrazol-1-yl)ethyl]-1-piperidinyl}methyl)phenyl]acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8907847
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.013072426
• LogD (pH = 7.4): 0.018532857
• Log P: 0.020302922
• Molar Refractivity: 105.5783 cm^3
• Polarizability: 36.366295 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.24
• LOG S: -5.57
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 7