(3R,4R)-N-[2-(2-fluorophenyl)ethyl]-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidine-1-carboxamide

• ChemBase ID: 532244
• Molecular Formular: C18H27FN2O3
• Molecular Mass: 338.4169832
• Monoisotopic Mass: 338.20057095
• SMILES: N1(C(=O)NCCc2c(F)cccc2)C[C@H]([C@@](CC1)(CCOC)O)C
• Canonical SMILES: COCC[C@]1(O)CCN(C[C@H]1C)C(=O)NCCc1ccccc1F
• InChI: InChI=1S/C18H27FN2O3/c1-14-13-21(11-8-18(14,23)9-12-24-2)17(22)20-10-7-15-5-3-4-6-16(15)19/h3-6,14,23H,7-13H2,1-2H3,(H,20,22)/t14-,18-/m1/s1
• InChIKey: UVAHGWLRUFIQLD-RDTXWAMCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-N-[2-(2-fluorophenyl)ethyl]-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidine-1-carboxamide
• IUPAC Traditional name: (3R,4R)-N-[2-(2-fluorophenyl)ethyl]-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidine-1-carboxamide
• Synonyms: (3R*,4R*)-N-[2-(2-fluorophenyl)ethyl]-4-hydroxy-4-(2-methoxyethyl)-3-methyl-1-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.24191
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.1971664
• LogD (pH = 7.4): 1.1971667
• Log P: 1.1971667
• Molar Refractivity: 91.3559 cm^3
• Polarizability: 35.046284 Å^3
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.09
• LOG S: -3.45
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 6