1-(6,8-dimethylquinolin-4-yl)-4-hydroxypiperidine-4-carboxylic acid

• ChemBase ID: 832181
• Molecular Formular: C17H20N2O3
• Molecular Mass: 300.3523
• Monoisotopic Mass: 300.14739251
• SMILES: c12c(N3CCC(C(=O)O)(CC3)O)ccnc1c(cc(c2)C)C
• Canonical SMILES: Cc1cc(C)c2c(c1)c(ccn2)N1CCC(CC1)(O)C(=O)O
• InChI: InChI=1S/C17H20N2O3/c1-11-9-12(2)15-13(10-11)14(3-6-18-15)19-7-4-17(22,5-8-19)16(20)21/h3,6,9-10,22H,4-5,7-8H2,1-2H3,(H,20,21)
• InChIKey: FGFOVIYSYYVODX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(6,8-dimethylquinolin-4-yl)-4-hydroxypiperidine-4-carboxylic acid
• IUPAC Traditional name: 1-(6,8-dimethylquinolin-4-yl)-4-hydroxypiperidine-4-carboxylic acid
• Synonyms: 1-(6,8-dimethylquinolin-4-yl)-4-hydroxypiperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6675475
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.72272456
• LogD (pH = 7.4): 0.6562719
• Log P: 0.7179279
• Molar Refractivity: 84.339 cm^3
• Polarizability: 33.04872 Å^3
• Polar Surface Area: 73.66 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.76
• LOG S: -2.5
• Polar Surface Area: 73.66 Å^2
• Rotatable Bonds: 2