2-(2-ethyl-1H-imidazol-1-yl)-1-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 773986
• 分子式: C18H29N3O3
• 平均质量: 335.44116
• 单一同位素质量: 335.2208918
• SMILES: N1(C(=O)Cn2c(ncc2)CC)C[C@H]([C@@](CC1)(C1CCOCC1)O)C
• Canonical SMILES: CCc1nccn1CC(=O)N1CC[C@@]([C@@H](C1)C)(O)C1CCOCC1
• InChI: InChI=1S/C18H29N3O3/c1-3-16-19-7-9-20(16)13-17(22)21-8-6-18(23,14(2)12-21)15-4-10-24-11-5-15/h7,9,14-15,23H,3-6,8,10-13H2,1-2H3/t14-,18+/m1/s1
• InChIKey: OARGOSZQTIUQEF-KDOFPFPSSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-ethyl-1H-imidazol-1-yl)-1-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(2-ethylimidazol-1-yl)-1-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]ethanone
• 别名: (3R*,4R*)-1-[(2-ethyl-1H-imidazol-1-yl)acetyl]-3-methyl-4-(tetrahydro-2H-pyran-4-yl)-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.2714
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.81906235
• LogD (pH = 7.4): -0.011875007
• Log P: 0.16338398
• 摩尔折射率: 92.0011 cm^3
• 极化性: 35.771336 Å^3
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.47
• LOG S: -2.05
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 4