(3S,4R)-3-ethyl-1-[3-(hydroxymethyl)-7-methylquinolin-2-yl]-4-methylpiperidin-4-ol

• ChemBase ID: 414631
• Molecular Formular: C19H26N2O2
• Molecular Mass: 314.42194
• Monoisotopic Mass: 314.19942808
• SMILES: c1(nc2c(cc1CO)ccc(c2)C)N1C[C@@H]([C@@](CC1)(O)C)CC
• Canonical SMILES: CC[C@H]1CN(CC[C@@]1(C)O)c1nc2cc(C)ccc2cc1CO
• InChI: InChI=1S/C19H26N2O2/c1-4-16-11-21(8-7-19(16,3)23)18-15(12-22)10-14-6-5-13(2)9-17(14)20-18/h5-6,9-10,16,22-23H,4,7-8,11-12H2,1-3H3/t16-,19+/m0/s1
• InChIKey: GXITUROKASMILY-QFBILLFUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-3-ethyl-1-[3-(hydroxymethyl)-7-methylquinolin-2-yl]-4-methylpiperidin-4-ol
• IUPAC Traditional name: (3S,4R)-3-ethyl-1-[3-(hydroxymethyl)-7-methylquinolin-2-yl]-4-methylpiperidin-4-ol
• Synonyms: (3S*,4R*)-3-ethyl-1-[3-(hydroxymethyl)-7-methylquinolin-2-yl]-4-methylpiperidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.392608
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.64152
• LogD (pH = 7.4): 3.0915258
• Log P: 3.102002
• Molar Refractivity: 93.9584 cm^3
• Polarizability: 36.93625 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: 1.58
• LOG S: -2.84
• Polar Surface Area: 56.59 Å^2
• Rotatable Bonds: 3