(3R,4R)-1-(6-ethyl-4-methylquinolin-2-yl)-4-(hydroxymethyl)piperidin-3-ol

• ChemBase ID: 463707
• Molecular Formular: C18H24N2O2
• Molecular Mass: 300.39536
• Monoisotopic Mass: 300.18377802
• SMILES: c1(N2C[C@@H]([C@H](CC2)CO)O)nc2c(c(c1)C)cc(cc2)CC
• Canonical SMILES: OC[C@H]1CCN(C[C@@H]1O)c1cc(C)c2c(n1)ccc(c2)CC
• InChI: InChI=1S/C18H24N2O2/c1-3-13-4-5-16-15(9-13)12(2)8-18(19-16)20-7-6-14(11-21)17(22)10-20/h4-5,8-9,14,17,21-22H,3,6-7,10-11H2,1-2H3/t14-,17+/m1/s1
• InChIKey: GALKSOVWSRPJOO-PBHICJAKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-1-(6-ethyl-4-methylquinolin-2-yl)-4-(hydroxymethyl)piperidin-3-ol
• IUPAC Traditional name: (3R,4R)-1-(6-ethyl-4-methylquinolin-2-yl)-4-(hydroxymethyl)piperidin-3-ol
• Synonyms: (3R*,4R*)-1-(6-ethyl-4-methyl-2-quinolinyl)-4-(hydroxymethyl)-3-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.437019
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.9153178
• LogD (pH = 7.4): 2.9730923
• Log P: 3.0501268
• Molar Refractivity: 89.2098 cm^3
• Polarizability: 35.014942 Å^3
• Polar Surface Area: 56.59 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.04
• LOG S: -2.28
• Polar Surface Area: 56.59 Å^2
• Rotatable Bonds: 3