1-{3-[(dimethylamino)methyl]-3-hydroxypiperidin-1-yl}-2-(2-ethyl-1H-imidazol-1-yl)ethan-1-one

• ChemBase编号: 413331
• 分子式: C15H26N4O2
• 平均质量: 294.39254
• 单一同位素质量: 294.20557609
• SMILES: n1(c(ncc1)CC)CC(=O)N1CC(CN(C)C)(O)CCC1
• Canonical SMILES: CCc1nccn1CC(=O)N1CCCC(C1)(O)CN(C)C
• InChI: InChI=1S/C15H26N4O2/c1-4-13-16-7-9-18(13)10-14(20)19-8-5-6-15(21,12-19)11-17(2)3/h7,9,21H,4-6,8,10-12H2,1-3H3
• InChIKey: WFRMLMACDZLWRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[(dimethylamino)methyl]-3-hydroxypiperidin-1-yl}-2-(2-ethyl-1H-imidazol-1-yl)ethan-1-one
• IUPAC传统名: 1-{3-[(dimethylamino)methyl]-3-hydroxypiperidin-1-yl}-2-(2-ethylimidazol-1-yl)ethanone
• 别名: 3-[(dimethylamino)methyl]-1-[(2-ethyl-1H-imidazol-1-yl)acetyl]-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.023202
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.4411645
• LogD (pH = 7.4): -2.036996
• Log P: -0.26167896
• 摩尔折射率: 82.0895 cm^3
• 极化性: 31.798864 Å^3
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.43
• LOG S: -2.29
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 5