(3R,4R)-1-[(6-ethoxypyridin-3-yl)methyl]-4-(2-methoxyethyl)-3-methylpiperidin-4-ol

• ChemBase ID: 541621
• Molecular Formular: C17H28N2O3
• Molecular Mass: 308.41582
• Monoisotopic Mass: 308.20999277
• SMILES: N1(C[C@H]([C@@](CC1)(CCOC)O)C)Cc1cnc(cc1)OCC
• Canonical SMILES: COCC[C@]1(O)CCN(C[C@H]1C)Cc1ccc(nc1)OCC
• InChI: InChI=1S/C17H28N2O3/c1-4-22-16-6-5-15(11-18-16)13-19-9-7-17(20,8-10-21-3)14(2)12-19/h5-6,11,14,20H,4,7-10,12-13H2,1-3H3/t14-,17-/m1/s1
• InChIKey: IILPAUDKYSYSQW-RHSMWYFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-1-[(6-ethoxypyridin-3-yl)methyl]-4-(2-methoxyethyl)-3-methylpiperidin-4-ol
• IUPAC Traditional name: (3R,4R)-1-[(6-ethoxypyridin-3-yl)methyl]-4-(2-methoxyethyl)-3-methylpiperidin-4-ol
• Synonyms: (3R*,4R*)-1-[(6-ethoxy-3-pyridinyl)methyl]-4-(2-methoxyethyl)-3-methyl-4-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.405619
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.2956761
• LogD (pH = 7.4): 0.47367868
• Log P: 1.2247005
• Molar Refractivity: 87.9083 cm^3
• Polarizability: 34.313835 Å^3
• Polar Surface Area: 54.82 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.04
• LOG S: -1.33
• Polar Surface Area: 54.82 Å^2
• Rotatable Bonds: 7