1-[2-(cyclopent-2-en-1-yl)acetyl]-4-[(2,6-dimethylpyridin-3-yl)oxy]piperidine-4-carboxylic acid

• ChemBase ID: 780908
• Molecular Formular: C20H26N2O4
• Molecular Mass: 358.43144
• Monoisotopic Mass: 358.18925732
• SMILES: C1(Oc2c(nc(cc2)C)C)(C(=O)O)CCN(C(=O)CC2C=CCC2)CC1
• Canonical SMILES: OC(=O)C1(CCN(CC1)C(=O)CC1CCC=C1)Oc1ccc(nc1C)C
• InChI: InChI=1S/C20H26N2O4/c1-14-7-8-17(15(2)21-14)26-20(19(24)25)9-11-22(12-10-20)18(23)13-16-5-3-4-6-16/h3,5,7-8,16H,4,6,9-13H2,1-2H3,(H,24,25)
• InChIKey: LMKJMQGRNALTNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(cyclopent-2-en-1-yl)acetyl]-4-[(2,6-dimethylpyridin-3-yl)oxy]piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-[2-(cyclopent-2-en-1-yl)acetyl]-4-[(2,6-dimethylpyridin-3-yl)oxy]piperidine-4-carboxylic acid
• Synonyms: 1-(cyclopent-2-en-1-ylacetyl)-4-[(2,6-dimethylpyridin-3-yl)oxy]piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.593461
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.76743275
• LogD (pH = 7.4): -1.752176
• Log P: -0.71363443
• Molar Refractivity: 97.6869 cm^3
• Polarizability: 37.623806 Å^3
• Polar Surface Area: 79.73 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.89
• LOG S: -4.28
• Polar Surface Area: 79.73 Å^2
• Rotatable Bonds: 5