4-[1-(2-fluorophenyl)cyclopropanecarbonyl]-1-methylpiperazine-2-carboxylic acid

• ChemBase ID: 817796
• Molecular Formular: C16H19FN2O3
• Molecular Mass: 306.3320632
• Monoisotopic Mass: 306.1379707
• SMILES: C1(C(=O)N2CC(N(CC2)C)C(=O)O)(CC1)c1c(F)cccc1
• Canonical SMILES: CN1CCN(CC1C(=O)O)C(=O)C1(CC1)c1ccccc1F
• InChI: InChI=1S/C16H19FN2O3/c1-18-8-9-19(10-13(18)14(20)21)15(22)16(6-7-16)11-4-2-3-5-12(11)17/h2-5,13H,6-10H2,1H3,(H,20,21)
• InChIKey: DDAIRVWRJBKVGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[1-(2-fluorophenyl)cyclopropanecarbonyl]-1-methylpiperazine-2-carboxylic acid
• IUPAC Traditional name: 4-[1-(2-fluorophenyl)cyclopropanecarbonyl]-1-methylpiperazine-2-carboxylic acid
• Synonyms: 4-{[1-(2-fluorophenyl)cyclopropyl]carbonyl}-1-methylpiperazine-2-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.3982979
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.079975
• LogD (pH = 7.4): -1.3292623
• Log P: -1.0761391
• Molar Refractivity: 78.3509 cm^3
• Polarizability: 30.257908 Å^3
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.36
• LOG S: -4.67
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 3