3-[(3-chlorophenyl)methyl]-1-(3,6-dimethylpyrazin-2-yl)piperidine-3-carboxylic acid

• ChemBase ID: 549355
• Molecular Formular: C19H22ClN3O2
• Molecular Mass: 359.84988
• Monoisotopic Mass: 359.14005464
• SMILES: C1(CN(c2nc(cnc2C)C)CCC1)(C(=O)O)Cc1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)CC1(CCCN(C1)c1nc(C)cnc1C)C(=O)O
• InChI: InChI=1S/C19H22ClN3O2/c1-13-11-21-14(2)17(22-13)23-8-4-7-19(12-23,18(24)25)10-15-5-3-6-16(20)9-15/h3,5-6,9,11H,4,7-8,10,12H2,1-2H3,(H,24,25)
• InChIKey: VYIZTWKAZDNJAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3-chlorophenyl)methyl]-1-(3,6-dimethylpyrazin-2-yl)piperidine-3-carboxylic acid
• IUPAC Traditional name: 3-[(3-chlorophenyl)methyl]-1-(3,6-dimethylpyrazin-2-yl)piperidine-3-carboxylic acid
• Synonyms: 3-(3-chlorobenzyl)-1-(3,6-dimethylpyrazin-2-yl)piperidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.1225624
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.064004
• LogD (pH = 7.4): 0.37676385
• Log P: 3.28528
• Molar Refractivity: 97.899 cm^3
• Polarizability: 37.35499 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: 3.94
• LOG S: -4.79
• Polar Surface Area: 66.32 Å^2
• Rotatable Bonds: 4