2-[(1-cyclobutanecarbonylpiperidin-4-yl)formamido]-2-(3-fluorophenyl)acetic acid

• ChemBase ID: 431965
• Molecular Formular: C19H23FN2O4
• Molecular Mass: 362.3953232
• Monoisotopic Mass: 362.16418545
• SMILES: N(C(=O)C1CCN(C(=O)C2CCC2)CC1)C(C(=O)O)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)C(C(=O)O)NC(=O)C1CCN(CC1)C(=O)C1CCC1
• InChI: InChI=1S/C19H23FN2O4/c20-15-6-2-5-14(11-15)16(19(25)26)21-17(23)12-7-9-22(10-8-12)18(24)13-3-1-4-13/h2,5-6,11-13,16H,1,3-4,7-10H2,(H,21,23)(H,25,26)
• InChIKey: MVPSEPZAFMAHDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1-cyclobutanecarbonylpiperidin-4-yl)formamido]-2-(3-fluorophenyl)acetic acid
• IUPAC Traditional name: [(1-cyclobutanecarbonylpiperidin-4-yl)formamido](3-fluorophenyl)acetic acid
• Synonyms: ({[1-(cyclobutylcarbonyl)-4-piperidinyl]carbonyl}amino)(3-fluorophenyl)acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5843632
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.22208907
• LogD (pH = 7.4): -1.6600611
• Log P: 1.6883874
• Molar Refractivity: 92.0192 cm^3
• Polarizability: 35.49803 Å^3
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.58
• LOG S: -3.19
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 5