1-(2-chloro-6-fluoro-3-methylbenzoyl)-3-ethylpiperidine-3-carboxylic acid

• ChemBase ID: 501854
• Molecular Formular: C16H19ClFNO3
• Molecular Mass: 327.7783632
• Monoisotopic Mass: 327.10374937
• SMILES: c1(C(=O)N2CC(C(=O)O)(CCC2)CC)c(c(ccc1F)C)Cl
• Canonical SMILES: CCC1(CCCN(C1)C(=O)c1c(F)ccc(c1Cl)C)C(=O)O
• InChI: InChI=1S/C16H19ClFNO3/c1-3-16(15(21)22)7-4-8-19(9-16)14(20)12-11(18)6-5-10(2)13(12)17/h5-6H,3-4,7-9H2,1-2H3,(H,21,22)
• InChIKey: FBJDNVWUNVZBGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-chloro-6-fluoro-3-methylbenzoyl)-3-ethylpiperidine-3-carboxylic acid
• IUPAC Traditional name: 1-(2-chloro-6-fluoro-3-methylbenzoyl)-3-ethylpiperidine-3-carboxylic acid
• Synonyms: 1-(2-chloro-6-fluoro-3-methylbenzoyl)-3-ethylpiperidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.0150514
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2659695
• LogD (pH = 7.4): 0.6106333
• Log P: 3.7610073
• Molar Refractivity: 82.3221 cm^3
• Polarizability: 31.118881 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.3
• LOG S: -3.55
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 3