(3R,4R)-1-(6-chloroquinolin-4-yl)-4-ethylpiperidine-3,4-diol

• ChemBase ID: 473584
• Molecular Formular: C16H19ClN2O2
• Molecular Mass: 306.78726
• Monoisotopic Mass: 306.11350554
• SMILES: N1(c2c3c(ncc2)ccc(c3)Cl)C[C@H]([C@@](CC1)(O)CC)O
• Canonical SMILES: CC[C@@]1(O)CCN(C[C@H]1O)c1ccnc2c1cc(Cl)cc2
• InChI: InChI=1S/C16H19ClN2O2/c1-2-16(21)6-8-19(10-15(16)20)14-5-7-18-13-4-3-11(17)9-12(13)14/h3-5,7,9,15,20-21H,2,6,8,10H2,1H3/t15-,16-/m1/s1
• InChIKey: JRKAKYBLRKHEOR-HZPDHXFCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-1-(6-chloroquinolin-4-yl)-4-ethylpiperidine-3,4-diol
• IUPAC Traditional name: (3R,4R)-1-(6-chloroquinolin-4-yl)-4-ethylpiperidine-3,4-diol
• Synonyms: (3R*,4R*)-1-(6-chloroquinolin-4-yl)-4-ethylpiperidine-3,4-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.384905
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.1114494
• LogD (pH = 7.4): 2.106553
• Log P: 2.273853
• Molar Refractivity: 83.1963 cm^3
• Polarizability: 33.333347 Å^3
• Polar Surface Area: 56.59 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.65
• LOG S: -3.7
• Polar Surface Area: 56.59 Å^2
• Rotatable Bonds: 2