N-{[(3S,4S)-1-(4-ethenylbenzoyl)-3-hydroxypiperidin-4-yl]methyl}-3-methylbutanamide

• ChemBase ID: 384828
• Molecular Formular: C20H28N2O3
• Molecular Mass: 344.44792
• Monoisotopic Mass: 344.20999277
• SMILES: N1(C(=O)c2ccc(C=C)cc2)C[C@H]([C@H](CNC(=O)CC(C)C)CC1)O
• Canonical SMILES: C=Cc1ccc(cc1)C(=O)N1CC[C@H]([C@@H](C1)O)CNC(=O)CC(C)C
• InChI: InChI=1S/C20H28N2O3/c1-4-15-5-7-16(8-6-15)20(25)22-10-9-17(18(23)13-22)12-21-19(24)11-14(2)3/h4-8,14,17-18,23H,1,9-13H2,2-3H3,(H,21,24)/t17-,18+/m0/s1
• InChIKey: RWWJBKHOXXXNBB-ZWKOTPCHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[(3S,4S)-1-(4-ethenylbenzoyl)-3-hydroxypiperidin-4-yl]methyl}-3-methylbutanamide
• IUPAC Traditional name: N-{[(3S,4S)-1-(4-ethenylbenzoyl)-3-hydroxypiperidin-4-yl]methyl}-3-methylbutanamide
• Synonyms: N-{[(3S*,4S*)-3-hydroxy-1-(4-vinylbenzoyl)piperidin-4-yl]methyl}-3-methylbutanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.486797
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.8973418
• LogD (pH = 7.4): 1.8973422
• Log P: 1.8973422
• Molar Refractivity: 99.2989 cm^3
• Polarizability: 38.029667 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.55
• LOG S: -2.18
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 6