(2S)-N-[2-(2,5-dimethylphenoxy)ethyl]piperidine-2-carboxamide

• ChemBase ID: 645702
• Molecular Formular: C16H24N2O2
• Molecular Mass: 276.37396
• Monoisotopic Mass: 276.18377802
• SMILES: C(=O)([C@H]1NCCCC1)NCCOc1c(ccc(c1)C)C
• Canonical SMILES: O=C([C@@H]1CCCCN1)NCCOc1cc(C)ccc1C
• InChI: InChI=1S/C16H24N2O2/c1-12-6-7-13(2)15(11-12)20-10-9-18-16(19)14-5-3-4-8-17-14/h6-7,11,14,17H,3-5,8-10H2,1-2H3,(H,18,19)/t14-/m0/s1
• InChIKey: GAHDJJNDQSJUOJ-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-[2-(2,5-dimethylphenoxy)ethyl]piperidine-2-carboxamide
• IUPAC Traditional name: (2S)-N-[2-(2,5-dimethylphenoxy)ethyl]piperidine-2-carboxamide
• Synonyms: (2S)-N-[2-(2,5-dimethylphenoxy)ethyl]piperidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.606196
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.56800115
• LogD (pH = 7.4): 0.95207304
• Log P: 2.435053
• Molar Refractivity: 80.0188 cm^3
• Polarizability: 31.272268 Å^3
• Polar Surface Area: 50.36 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: 2.07
• LOG S: -2.98
• Polar Surface Area: 50.36 Å^2
• Rotatable Bonds: 5