2-[(3R,4R)-3-hydroxy-4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]quinoline-4-carboxylic acid

• ChemBase ID: 621988
• Molecular Formular: C20H25N3O4
• Molecular Mass: 371.4302
• Monoisotopic Mass: 371.1845063
• SMILES: c1(N2C[C@H]([C@H](N3CCC(CC3)O)CC2)O)nc2c(c(c1)C(=O)O)cccc2
• Canonical SMILES: OC1CCN(CC1)[C@@H]1CCN(C[C@H]1O)c1nc2ccccc2c(c1)C(=O)O
• InChI: InChI=1S/C20H25N3O4/c24-13-5-8-22(9-6-13)17-7-10-23(12-18(17)25)19-11-15(20(26)27)14-3-1-2-4-16(14)21-19/h1-4,11,13,17-18,24-25H,5-10,12H2,(H,26,27)/t17-,18-/m1/s1
• InChIKey: NYYCXWKMHUCFLX-QZTJIDSGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3R,4R)-3-hydroxy-4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]quinoline-4-carboxylic acid
• IUPAC Traditional name: 2-[(3R,4R)-3-hydroxy-4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]quinoline-4-carboxylic acid
• Synonyms: 2-[(3'R*,4'R*)-3',4-dihydroxy-1,4'-bipiperidin-1'-yl]-4-quinolinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.324166
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -1.600498
• LogD (pH = 7.4): -1.5937907
• Log P: -1.5839758
• Molar Refractivity: 102.2501 cm^3
• Polarizability: 40.133163 Å^3
• Polar Surface Area: 97.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: -0.34
• LOG S: -1.62
• Polar Surface Area: 97.13 Å^2
• Rotatable Bonds: 3