4-[(4-chlorophenyl)methyl]-1-(6-ethylpyrimidin-4-yl)piperidine-4-carboxylic acid

• ChemBase ID: 769895
• Molecular Formular: C19H22ClN3O2
• Molecular Mass: 359.84988
• Monoisotopic Mass: 359.14005464
• SMILES: c1(N2CCC(C(=O)O)(Cc3ccc(Cl)cc3)CC2)cc(ncn1)CC
• Canonical SMILES: CCc1ncnc(c1)N1CCC(CC1)(Cc1ccc(cc1)Cl)C(=O)O
• InChI: InChI=1S/C19H22ClN3O2/c1-2-16-11-17(22-13-21-16)23-9-7-19(8-10-23,18(24)25)12-14-3-5-15(20)6-4-14/h3-6,11,13H,2,7-10,12H2,1H3,(H,24,25)
• InChIKey: QWZIMZPGLMKOGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(4-chlorophenyl)methyl]-1-(6-ethylpyrimidin-4-yl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 4-[(4-chlorophenyl)methyl]-1-(6-ethylpyrimidin-4-yl)piperidine-4-carboxylic acid
• Synonyms: 4-(4-chlorobenzyl)-1-(6-ethylpyrimidin-4-yl)piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9394712
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.5336282
• LogD (pH = 7.4): 1.2960163
• Log P: 2.6335263
• Molar Refractivity: 99.0665 cm^3
• Polarizability: 37.42606 Å^3
• Polar Surface Area: 66.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.74
• LOG S: -4.62
• Polar Surface Area: 66.32 Å^2
• Rotatable Bonds: 5