4-[(4-chlorophenyl)methyl]-1-(2,5-dimethylpyrimidin-4-yl)piperidine-4-carboxylic acid

• ChemBase ID: 459786
• Molecular Formular: C19H22ClN3O2
• Molecular Mass: 359.84988
• Monoisotopic Mass: 359.14005464
• SMILES: c1(nc(ncc1C)C)N1CCC(C(=O)O)(Cc2ccc(Cl)cc2)CC1
• Canonical SMILES: Clc1ccc(cc1)CC1(CCN(CC1)c1nc(C)ncc1C)C(=O)O
• InChI: InChI=1S/C19H22ClN3O2/c1-13-12-21-14(2)22-17(13)23-9-7-19(8-10-23,18(24)25)11-15-3-5-16(20)6-4-15/h3-6,12H,7-11H2,1-2H3,(H,24,25)
• InChIKey: HLBMHAYYFHAMKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(4-chlorophenyl)methyl]-1-(2,5-dimethylpyrimidin-4-yl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 4-[(4-chlorophenyl)methyl]-1-(2,5-dimethylpyrimidin-4-yl)piperidine-4-carboxylic acid
• Synonyms: 4-(4-chlorobenzyl)-1-(2,5-dimethylpyrimidin-4-yl)piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.1109295
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.793746
• LogD (pH = 7.4): 1.7028613
• Log P: 2.8431766
• Molar Refractivity: 99.5137 cm^3
• Polarizability: 37.3533 Å^3
• Polar Surface Area: 66.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.49
• LOG S: -4.41
• Polar Surface Area: 66.32 Å^2
• Rotatable Bonds: 4