2-[5-(1-{[(3-fluorophenyl)carbamoyl]carbonyl}piperidin-4-yl)-1H-pyrazol-3-yl]acetic acid

• ChemBase ID: 390829
• Molecular Formular: C18H19FN4O4
• Molecular Mass: 374.3662632
• Monoisotopic Mass: 374.13903333
• SMILES: C(=O)(C(=O)N1CCC(c2[nH]nc(c2)CC(=O)O)CC1)Nc1cc(F)ccc1
• Canonical SMILES: OC(=O)Cc1n[nH]c(c1)C1CCN(CC1)C(=O)C(=O)Nc1cccc(c1)F
• InChI: InChI=1S/C18H19FN4O4/c19-12-2-1-3-13(8-12)20-17(26)18(27)23-6-4-11(5-7-23)15-9-14(21-22-15)10-16(24)25/h1-3,8-9,11H,4-7,10H2,(H,20,26)(H,21,22)(H,24,25)
• InChIKey: BWYVKCLMYHQZDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-(1-{[(3-fluorophenyl)carbamoyl]carbonyl}piperidin-4-yl)-1H-pyrazol-3-yl]acetic acid
• IUPAC Traditional name: [5-(1-{[(3-fluorophenyl)carbamoyl]carbonyl}piperidin-4-yl)-1H-pyrazol-3-yl]acetic acid
• Synonyms: (5-{1-[[(3-fluorophenyl)amino](oxo)acetyl]piperidin-4-yl}-1H-pyrazol-3-yl)acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.059619
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.06147505
• LogD (pH = 7.4): -1.7316458
• Log P: 1.394681
• Molar Refractivity: 95.911 cm^3
• Polarizability: 35.313484 Å^3
• Polar Surface Area: 115.39 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.6
• LOG S: -2.44
• Polar Surface Area: 115.39 Å^2
• Rotatable Bonds: 5