2-(2-ethyl-1H-imidazol-1-yl)-1-[3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 510369
• 分子式: C16H27N3O3
• 平均质量: 309.40388
• 单一同位素质量: 309.20524174
• SMILES: n1(c(ncc1)CC)CC(=O)N1CC(CO)(CCC1)CCOC
• Canonical SMILES: COCCC1(CO)CCCN(C1)C(=O)Cn1ccnc1CC
• InChI: InChI=1S/C16H27N3O3/c1-3-14-17-7-9-18(14)11-15(21)19-8-4-5-16(12-19,13-20)6-10-22-2/h7,9,20H,3-6,8,10-13H2,1-2H3
• InChIKey: FJJMAQPXBYCKIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-ethyl-1H-imidazol-1-yl)-1-[3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(2-ethylimidazol-1-yl)-1-[3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]ethanone
• 别名: [1-[(2-ethyl-1H-imidazol-1-yl)acetyl]-3-(2-methoxyethyl)-3-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.06649
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.9984158
• LogD (pH = 7.4): -0.19122846
• Log P: -0.015969533
• 摩尔折射率: 84.7446 cm^3
• 极化性: 32.820217 Å^3
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.12
• LOG S: -2.66
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 7