(3S,4R)-3-ethyl-1-[3-(3-hydroxy-3-methylbut-1-yn-1-yl)benzoyl]-4-methylpiperidin-4-ol

• ChemBase ID: 531251
• Molecular Formular: C20H27NO3
• Molecular Mass: 329.43328
• Monoisotopic Mass: 329.19909373
• SMILES: N1(C(=O)c2cc(C#CC(O)(C)C)ccc2)C[C@@H]([C@@](CC1)(O)C)CC
• Canonical SMILES: CC[C@H]1CN(CC[C@@]1(C)O)C(=O)c1cccc(c1)C#CC(O)(C)C
• InChI: InChI=1S/C20H27NO3/c1-5-17-14-21(12-11-20(17,4)24)18(22)16-8-6-7-15(13-16)9-10-19(2,3)23/h6-8,13,17,23-24H,5,11-12,14H2,1-4H3/t17-,20+/m0/s1
• InChIKey: VTRKAKQAYZWQTC-FXAWDEMLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-3-ethyl-1-[3-(3-hydroxy-3-methylbut-1-yn-1-yl)benzoyl]-4-methylpiperidin-4-ol
• IUPAC Traditional name: (3S,4R)-3-ethyl-1-[3-(3-hydroxy-3-methylbut-1-yn-1-yl)benzoyl]-4-methylpiperidin-4-ol
• Synonyms: (3S*,4R*)-3-ethyl-1-[3-(3-hydroxy-3-methylbut-1-yn-1-yl)benzoyl]-4-methylpiperidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.670923
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.1974125
• LogD (pH = 7.4): 2.1974125
• Log P: 2.1974127
• Molar Refractivity: 93.8145 cm^3
• Polarizability: 36.500477 Å^3
• Polar Surface Area: 60.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.36
• LOG S: -3.62
• Polar Surface Area: 60.77 Å^2
• Rotatable Bonds: 4