1-[(3S,4R)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]-2-(1H-imidazol-1-yl)ethan-1-one

• ChemBase ID: 533687
• Molecular Formular: C18H23N3O2
• Molecular Mass: 313.39412
• Monoisotopic Mass: 313.17902699
• SMILES: N1(C(=O)Cn2cncc2)C[C@@H]([C@@](CC1)(O)C)Cc1ccccc1
• Canonical SMILES: O=C(N1CC[C@@]([C@H](C1)Cc1ccccc1)(C)O)Cn1cncc1
• InChI: InChI=1S/C18H23N3O2/c1-18(23)7-9-21(17(22)13-20-10-8-19-14-20)12-16(18)11-15-5-3-2-4-6-15/h2-6,8,10,14,16,23H,7,9,11-13H2,1H3/t16-,18+/m0/s1
• InChIKey: FKSOBUAEYSGUNF-FUHWJXTLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3S,4R)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]-2-(1H-imidazol-1-yl)ethan-1-one
• IUPAC Traditional name: 1-[(3S,4R)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]-2-(imidazol-1-yl)ethanone
• Synonyms: (3S*,4R*)-3-benzyl-1-(1H-imidazol-1-ylacetyl)-4-methyl-4-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.696479
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.32936686
• LogD (pH = 7.4): 0.7938003
• Log P: 0.85317713
• Molar Refractivity: 89.0846 cm^3
• Polarizability: 34.407784 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.54
• LOG S: -2.8
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 4