1-(3,5-dimethylbenzoyl)-3-[(4-fluorophenyl)methyl]piperidine-3-carboxylic acid

• ChemBase ID: 755413
• Molecular Formular: C22H24FNO3
• Molecular Mass: 369.4292632
• Monoisotopic Mass: 369.17402185
• SMILES: C1(CN(C(=O)c2cc(cc(c2)C)C)CCC1)(C(=O)O)Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CC1(CCCN(C1)C(=O)c1cc(C)cc(c1)C)C(=O)O
• InChI: InChI=1S/C22H24FNO3/c1-15-10-16(2)12-18(11-15)20(25)24-9-3-8-22(14-24,21(26)27)13-17-4-6-19(23)7-5-17/h4-7,10-12H,3,8-9,13-14H2,1-2H3,(H,26,27)
• InChIKey: IFRVMBBFVMFXFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,5-dimethylbenzoyl)-3-[(4-fluorophenyl)methyl]piperidine-3-carboxylic acid
• IUPAC Traditional name: 1-(3,5-dimethylbenzoyl)-3-[(4-fluorophenyl)methyl]piperidine-3-carboxylic acid
• Synonyms: 1-(3,5-dimethylbenzoyl)-3-(4-fluorobenzyl)piperidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.3665524
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.641657
• LogD (pH = 7.4): 1.8906257
• Log P: 4.804188
• Molar Refractivity: 102.6535 cm^3
• Polarizability: 38.6248 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.62
• LOG S: -4.99
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 4