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

• ChemBase ID: 655019
• Molecular Formular: C20H25FN2O4
• Molecular Mass: 376.4219032
• Monoisotopic Mass: 376.17983551
• SMILES: N(C(c1c(F)cccc1)C(=O)O)C(=O)C1CCN(C(=O)C2CCCC2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)C1CCCC1)NC(c1ccccc1F)C(=O)O
• InChI: InChI=1S/C20H25FN2O4/c21-16-8-4-3-7-15(16)17(20(26)27)22-18(24)13-9-11-23(12-10-13)19(25)14-5-1-2-6-14/h3-4,7-8,13-14,17H,1-2,5-6,9-12H2,(H,22,24)(H,26,27)
• InChIKey: FMSJWYXHRDEBQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5833094
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.22143821
• LogD (pH = 7.4): -1.2158604
• Log P: 2.132956
• Molar Refractivity: 96.6202 cm^3
• Polarizability: 37.325302 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: 2.14
• LOG S: -3.77
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 5