2-(4-chlorophenyl)-2-[2-(1-ethylpiperidin-4-yl)acetamido]acetic acid

• ChemBase ID: 611350
• Molecular Formular: C17H23ClN2O3
• Molecular Mass: 338.82912
• Monoisotopic Mass: 338.13972029
• SMILES: C(NC(=O)CC1CCN(CC1)CC)(C(=O)O)c1ccc(cc1)Cl
• Canonical SMILES: CCN1CCC(CC1)CC(=O)NC(c1ccc(cc1)Cl)C(=O)O
• InChI: InChI=1S/C17H23ClN2O3/c1-2-20-9-7-12(8-10-20)11-15(21)19-16(17(22)23)13-3-5-14(18)6-4-13/h3-6,12,16H,2,7-11H2,1H3,(H,19,21)(H,22,23)
• InChIKey: PAJYEZVIJLQAQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chlorophenyl)-2-[2-(1-ethylpiperidin-4-yl)acetamido]acetic acid
• IUPAC Traditional name: (4-chlorophenyl)[2-(1-ethylpiperidin-4-yl)acetamido]acetic acid
• Synonyms: (4-chlorophenyl){[(1-ethyl-4-piperidinyl)acetyl]amino}acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.4332213
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.48959753
• LogD (pH = 7.4): -0.4945235
• Log P: -0.48771867
• Molar Refractivity: 89.6599 cm^3
• Polarizability: 34.990314 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.59
• LOG S: -3.88
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 6