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

• ChemBase ID: 655962
• Molecular Formular: C17H25FN2O3
• Molecular Mass: 324.3904032
• Monoisotopic Mass: 324.18492089
• SMILES: N1(C(=O)NCc2cc(F)ccc2)C[C@H]([C@@](CC1)(CCOC)O)C
• Canonical SMILES: COCC[C@]1(O)CCN(C[C@H]1C)C(=O)NCc1cccc(c1)F
• InChI: InChI=1S/C17H25FN2O3/c1-13-12-20(8-6-17(13,22)7-9-23-2)16(21)19-11-14-4-3-5-15(18)10-14/h3-5,10,13,22H,6-9,11-12H2,1-2H3,(H,19,21)/t13-,17-/m1/s1
• InChIKey: JSNRNCANAVMYMU-CXAGYDPISA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.156182
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.9085054
• LogD (pH = 7.4): 0.90850544
• Log P: 0.9085055
• Molar Refractivity: 86.6009 cm^3
• Polarizability: 33.211906 Å^3
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.35
• LOG S: -2.72
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 5