1-[1-(2-fluorophenyl)cyclopropanecarbonyl]-3-(2-methoxyethyl)piperidine-3-carboxylic acid

• ChemBase ID: 510999
• Molecular Formular: C19H24FNO4
• Molecular Mass: 349.3965632
• Monoisotopic Mass: 349.16893647
• SMILES: C1(C(=O)N2CC(C(=O)O)(CCC2)CCOC)(CC1)c1c(F)cccc1
• Canonical SMILES: COCCC1(CCCN(C1)C(=O)C1(CC1)c1ccccc1F)C(=O)O
• InChI: InChI=1S/C19H24FNO4/c1-25-12-10-18(17(23)24)7-4-11-21(13-18)16(22)19(8-9-19)14-5-2-3-6-15(14)20/h2-3,5-6H,4,7-13H2,1H3,(H,23,24)
• InChIKey: GHTMKZGOYMPGHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(2-fluorophenyl)cyclopropanecarbonyl]-3-(2-methoxyethyl)piperidine-3-carboxylic acid
• IUPAC Traditional name: 1-[1-(2-fluorophenyl)cyclopropanecarbonyl]-3-(2-methoxyethyl)piperidine-3-carboxylic acid
• Synonyms: 1-{[1-(2-fluorophenyl)cyclopropyl]carbonyl}-3-(2-methoxyethyl)-3-piperidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.285753
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.227537
• LogD (pH = 7.4): -0.5078925
• Log P: 2.4654293
• Molar Refractivity: 90.4807 cm^3
• Polarizability: 34.94983 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.97
• LOG S: -3.43
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 6