1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-4-(2-fluorophenoxy)piperidine-4-carboxylic acid

• ChemBase ID: 351463
• Molecular Formular: C20H26FN3O3
• Molecular Mass: 375.4371432
• Monoisotopic Mass: 375.19581993
• SMILES: c1([nH]nc(c1)CN1CCC(C(=O)O)(Oc2c(F)cccc2)CC1)C(C)(C)C
• Canonical SMILES: OC(=O)C1(CCN(CC1)Cc1n[nH]c(c1)C(C)(C)C)Oc1ccccc1F
• InChI: InChI=1S/C20H26FN3O3/c1-19(2,3)17-12-14(22-23-17)13-24-10-8-20(9-11-24,18(25)26)27-16-7-5-4-6-15(16)21/h4-7,12H,8-11,13H2,1-3H3,(H,22,23)(H,25,26)
• InChIKey: VMQGEBCIOLTHSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-4-(2-fluorophenoxy)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-4-(2-fluorophenoxy)piperidine-4-carboxylic acid
• Synonyms: 1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-4-(2-fluorophenoxy)piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.978417
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.5582362
• LogD (pH = 7.4): 0.14417394
• Log P: 0.5644435
• Molar Refractivity: 100.6343 cm^3
• Polarizability: 38.58538 Å^3
• Polar Surface Area: 78.45 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.2
• LOG S: -6.74
• Polar Surface Area: 78.45 Å^2
• Rotatable Bonds: 6