(4S)-N-[(3-fluorophenyl)methyl]-4-hydroxy-3,3,4-trimethylpiperidine-1-carboxamide

• ChemBase ID: 337724
• Molecular Formular: C16H23FN2O2
• Molecular Mass: 294.3644232
• Monoisotopic Mass: 294.17435621
• SMILES: N1(C(=O)NCc2cc(F)ccc2)CC([C@](CC1)(O)C)(C)C
• Canonical SMILES: Fc1cccc(c1)CNC(=O)N1CC[C@](C(C1)(C)C)(C)O
• InChI: InChI=1S/C16H23FN2O2/c1-15(2)11-19(8-7-16(15,3)21)14(20)18-10-12-5-4-6-13(17)9-12/h4-6,9,21H,7-8,10-11H2,1-3H3,(H,18,20)/t16-/m0/s1
• InChIKey: HQISZLFEVOLTIF-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4S)-N-[(3-fluorophenyl)methyl]-4-hydroxy-3,3,4-trimethylpiperidine-1-carboxamide
• IUPAC Traditional name: (4S)-N-[(3-fluorophenyl)methyl]-4-hydroxy-3,3,4-trimethylpiperidine-1-carboxamide
• Synonyms: (4S*)-N-(3-fluorobenzyl)-4-hydroxy-3,3,4-trimethylpiperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.224559
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.7446805
• LogD (pH = 7.4): 1.7446808
• Log P: 1.7446808
• Molar Refractivity: 79.7835 cm^3
• Polarizability: 30.654737 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.43
• LOG S: -3.42
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 2