2-[2-(butan-2-yl)phenoxy]-1-[4-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 729446
• 分子式: C22H31N3O2
• 平均质量: 369.50044
• 单一同位素质量: 369.24162725
• SMILES: c1(n(ccn1)CC)C1CCN(C(=O)COc2c(C(CC)C)cccc2)CC1
• Canonical SMILES: CCC(c1ccccc1OCC(=O)N1CCC(CC1)c1nccn1CC)C
• InChI: InChI=1S/C22H31N3O2/c1-4-17(3)19-8-6-7-9-20(19)27-16-21(26)25-13-10-18(11-14-25)22-23-12-15-24(22)5-2/h6-9,12,15,17-18H,4-5,10-11,13-14,16H2,1-3H3
• InChIKey: CRTIRQJSIGNJMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(butan-2-yl)phenoxy]-1-[4-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 1-[4-(1-ethylimidazol-2-yl)piperidin-1-yl]-2-[2-(sec-butyl)phenoxy]ethanone
• 别名: 1-[(2-sec-butylphenoxy)acetyl]-4-(1-ethyl-1H-imidazol-2-yl)piperidine

理论计算性质

JChem

• Acid pKa: 16.585808
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7958198
• LogD (pH = 7.4): 3.4475253
• Log P: 3.478326
• 摩尔折射率: 107.8502 cm^3
• 极化性: 41.673218 Å^3
• 极化表面积: 47.36 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: 3
• 质子供体: 0
• Log P: 3.62
• LOG S: -4.99
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 7