7-chloro-3-[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidine-1-carbonyl]quinolin-4-ol

• ChemBase ID: 427135
• Molecular Formular: C16H17ClN2O4
• Molecular Mass: 336.77018
• Monoisotopic Mass: 336.08768471
• SMILES: c1(C(=O)N2C[C@H]([C@H](CC2)CO)O)c(c2c(nc1)cc(cc2)Cl)O
• Canonical SMILES: OC[C@H]1CCN(C[C@H]1O)C(=O)c1cnc2c(c1O)ccc(c2)Cl
• InChI: InChI=1S/C16H17ClN2O4/c17-10-1-2-11-13(5-10)18-6-12(15(11)22)16(23)19-4-3-9(8-20)14(21)7-19/h1-2,5-6,9,14,20-21H,3-4,7-8H2,(H,18,22)/t9-,14-/m1/s1
• InChIKey: KFCLOUYHEWOHBB-YMTOWFKASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-3-[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidine-1-carbonyl]quinolin-4-ol
• IUPAC Traditional name: 7-chloro-3-[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidine-1-carbonyl]quinolin-4-ol
• Synonyms: 7-chloro-3-{[(3S*,4R*)-3-hydroxy-4-(hydroxymethyl)-1-piperidinyl]carbonyl}-4-quinolinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.882622
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.1244907
• LogD (pH = 7.4): 1.1109207
• Log P: 1.1246858
• Molar Refractivity: 85.4418 cm^3
• Polarizability: 33.85264 Å^3
• Polar Surface Area: 93.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 1.46
• LOG S: -2.9
• Polar Surface Area: 93.89 Å^2
• Rotatable Bonds: 2