(4S)-4-hydroxy-3,3,4-trimethyl-N-[2-(thiophen-2-yl)ethyl]piperidine-1-carboxamide

• ChemBase ID: 565691
• Molecular Formular: C15H24N2O2S
• Molecular Mass: 296.42826
• Monoisotopic Mass: 296.15584902
• SMILES: N1(C(=O)NCCc2sccc2)CC([C@](CC1)(O)C)(C)C
• Canonical SMILES: O=C(N1CC[C@](C(C1)(C)C)(C)O)NCCc1cccs1
• InChI: InChI=1S/C15H24N2O2S/c1-14(2)11-17(9-7-15(14,3)19)13(18)16-8-6-12-5-4-10-20-12/h4-5,10,19H,6-9,11H2,1-3H3,(H,16,18)/t15-/m0/s1
• InChIKey: DDUXANRGNYSPKA-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4S)-4-hydroxy-3,3,4-trimethyl-N-[2-(thiophen-2-yl)ethyl]piperidine-1-carboxamide
• IUPAC Traditional name: (4S)-4-hydroxy-3,3,4-trimethyl-N-[2-(thiophen-2-yl)ethyl]piperidine-1-carboxamide
• Synonyms: (4S*)-4-hydroxy-3,3,4-trimethyl-N-[2-(2-thienyl)ethyl]piperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.452789
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.8035209
• LogD (pH = 7.4): 1.8035214
• Log P: 1.8035214
• Molar Refractivity: 81.3224 cm^3
• Polarizability: 31.486723 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.8
• LOG S: -3.75
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 3