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

• ChemBase编号: 519009
• 分子式: C14H23N3O2
• 平均质量: 265.35132
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: 2-(4,5-dimethyl-1H-imidazol-1-yl)-1-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(4,5-dimethylimidazol-1-yl)-1-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]ethanone
• 别名: (3R*,4S*)-1-[(4,5-dimethyl-1H-imidazol-1-yl)acetyl]-3,4-dimethylpiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.716384
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.3452127
• LogD (pH = 7.4): -0.54253125
• Log P: -0.394264
• 摩尔折射率: 74.1298 cm^3
• 极化性: 28.358154 Å^3
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.88
• LOG S: -1.89
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 2