2-(4,5-dimethyl-1H-imidazol-1-yl)-1-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]ethan-1-one

• ChemBase ID: 519009
• Molecular Formular: C14H23N3O2
• Molecular Mass: 265.35132
• Monoisotopic Mass: 265.17902699
• SMILES: n1(c(c(nc1)C)C)CC(=O)N1C[C@H]([C@](CC1)(O)C)C
• Canonical SMILES: O=C(N1CC[C@]([C@@H](C1)C)(C)O)Cn1cnc(c1C)C
• InChI: InChI=1S/C14H23N3O2/c1-10-7-16(6-5-14(10,4)19)13(18)8-17-9-15-11(2)12(17)3/h9-10,19H,5-8H2,1-4H3/t10-,14+/m1/s1
• InChIKey: NIUUEBCIYVZBCT-YGRLFVJLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4,5-dimethyl-1H-imidazol-1-yl)-1-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-(4,5-dimethylimidazol-1-yl)-1-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]ethanone
• Synonyms: (3R*,4S*)-1-[(4,5-dimethyl-1H-imidazol-1-yl)acetyl]-3,4-dimethylpiperidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.716384
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.3452127
• LogD (pH = 7.4): -0.54253125
• Log P: -0.394264
• Molar Refractivity: 74.1298 cm^3
• Polarizability: 28.358154 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.88
• LOG S: -1.89
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 2