2-(2-ethylphenyl)-2-{4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}acetic acid

• ChemBase ID: 316042
• Molecular Formular: C21H27N3O2
• Molecular Mass: 353.45798
• Monoisotopic Mass: 353.21032712
• SMILES: N1(C(c2c(CC)cccc2)C(=O)O)CCN(Cc2ncccc2C)CC1
• Canonical SMILES: CCc1ccccc1C(N1CCN(CC1)Cc1ncccc1C)C(=O)O
• InChI: InChI=1S/C21H27N3O2/c1-3-17-8-4-5-9-18(17)20(21(25)26)24-13-11-23(12-14-24)15-19-16(2)7-6-10-22-19/h4-10,20H,3,11-15H2,1-2H3,(H,25,26)
• InChIKey: NDLDHBWTGOAXKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-ethylphenyl)-2-{4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}acetic acid
• IUPAC Traditional name: (2-ethylphenyl)({4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl})acetic acid
• Synonyms: (2-ethylphenyl){4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.3778629
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.74944717
• LogD (pH = 7.4): 0.7694697
• Log P: 0.7774924
• Molar Refractivity: 103.0976 cm^3
• Polarizability: 40.116432 Å^3
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.6
• LOG S: -4.77
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 6