(4S)-N-[2-chloro-5-(trifluoromethyl)phenyl]-4-hydroxy-3,3,4-trimethylpiperidine-1-carboxamide

• ChemBase ID: 635318
• Molecular Formular: C16H20ClF3N2O2
• Molecular Mass: 364.7904096
• Monoisotopic Mass: 364.11654023
• SMILES: C(=O)(N1CC([C@](CC1)(O)C)(C)C)Nc1cc(C(F)(F)F)ccc1Cl
• Canonical SMILES: O=C(N1CC[C@](C(C1)(C)C)(C)O)Nc1cc(ccc1Cl)C(F)(F)F
• InChI: InChI=1S/C16H20ClF3N2O2/c1-14(2)9-22(7-6-15(14,3)24)13(23)21-12-8-10(16(18,19)20)4-5-11(12)17/h4-5,8,24H,6-7,9H2,1-3H3,(H,21,23)/t15-/m0/s1
• InChIKey: VMXSQQRAYRHOFN-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4S)-N-[2-chloro-5-(trifluoromethyl)phenyl]-4-hydroxy-3,3,4-trimethylpiperidine-1-carboxamide
• IUPAC Traditional name: (4S)-N-[2-chloro-5-(trifluoromethyl)phenyl]-4-hydroxy-3,3,4-trimethylpiperidine-1-carboxamide
• Synonyms: (4S*)-N-[2-chloro-5-(trifluoromethyl)phenyl]-4-hydroxy-3,3,4-trimethylpiperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.947071
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.3769672
• LogD (pH = 7.4): 3.3769557
• Log P: 3.3769674
• Molar Refractivity: 87.2914 cm^3
• Polarizability: 32.228344 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: 4.0
• LOG S: -5.28
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 2