(3R,4R)-1-{[3-(cyclopentyloxy)phenyl]methyl}-4-(2-methoxyethyl)-3-methylpiperidin-4-ol

• ChemBase ID: 716792
• Molecular Formular: C21H33NO3
• Molecular Mass: 347.49162
• Monoisotopic Mass: 347.24604392
• SMILES: N1(C[C@H]([C@@](CC1)(CCOC)O)C)Cc1cc(OC2CCCC2)ccc1
• Canonical SMILES: COCC[C@]1(O)CCN(C[C@H]1C)Cc1cccc(c1)OC1CCCC1
• InChI: InChI=1S/C21H33NO3/c1-17-15-22(12-10-21(17,23)11-13-24-2)16-18-6-5-9-20(14-18)25-19-7-3-4-8-19/h5-6,9,14,17,19,23H,3-4,7-8,10-13,15-16H2,1-2H3/t17-,21-/m1/s1
• InChIKey: RYOYTRAHMHQRAQ-DYESRHJHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-1-{[3-(cyclopentyloxy)phenyl]methyl}-4-(2-methoxyethyl)-3-methylpiperidin-4-ol
• IUPAC Traditional name: (3R,4R)-1-{[3-(cyclopentyloxy)phenyl]methyl}-4-(2-methoxyethyl)-3-methylpiperidin-4-ol
• Synonyms: (3R*,4R*)-1-[3-(cyclopentyloxy)benzyl]-4-(2-methoxyethyl)-3-methylpiperidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.40562
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.110367686
• LogD (pH = 7.4): 1.620123
• Log P: 2.8458092
• Molar Refractivity: 101.4163 cm^3
• Polarizability: 40.006893 Å^3
• Polar Surface Area: 41.93 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.81
• LOG S: -3.13
• Polar Surface Area: 41.93 Å^2
• Rotatable Bonds: 7