1-[1-(3-cyanopyridin-2-yl)piperidin-4-yl]-5-oxopyrrolidine-3-carboxylic acid

• ChemBase ID: 829183
• Molecular Formular: C16H18N4O3
• Molecular Mass: 314.33912
• Monoisotopic Mass: 314.13789046
• SMILES: N1(C(=O)CC(C1)C(=O)O)C1CCN(c2c(C#N)cccn2)CC1
• Canonical SMILES: N#Cc1cccnc1N1CCC(CC1)N1CC(CC1=O)C(=O)O
• InChI: InChI=1S/C16H18N4O3/c17-9-11-2-1-5-18-15(11)19-6-3-13(4-7-19)20-10-12(16(22)23)8-14(20)21/h1-2,5,12-13H,3-4,6-8,10H2,(H,22,23)
• InChIKey: HNQNVXUDCANIRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(3-cyanopyridin-2-yl)piperidin-4-yl]-5-oxopyrrolidine-3-carboxylic acid
• IUPAC Traditional name: 1-[1-(3-cyanopyridin-2-yl)piperidin-4-yl]-5-oxopyrrolidine-3-carboxylic acid
• Synonyms: 1-[1-(3-cyanopyridin-2-yl)piperidin-4-yl]-5-oxopyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9410138
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.4278032
• LogD (pH = 7.4): -3.0372393
• Log P: -0.097291164
• Molar Refractivity: 83.0683 cm^3
• Polarizability: 31.15443 Å^3
• Polar Surface Area: 97.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.48
• LOG S: -2.17
• Polar Surface Area: 97.53 Å^2
• Rotatable Bonds: 3