2-(2,3-dimethylphenoxy)-1-{4-[2-oxo-2-(piperidin-1-yl)ethyl]piperazin-1-yl}ethan-1-one

• ChemBase编号: 398504
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: C(=O)(N1CCCCC1)CN1CCN(C(=O)COc2c(c(ccc2)C)C)CC1
• Canonical SMILES: O=C(N1CCN(CC1)CC(=O)N1CCCCC1)COc1cccc(c1C)C
• InChI: InChI=1S/C21H31N3O3/c1-17-7-6-8-19(18(17)2)27-16-21(26)24-13-11-22(12-14-24)15-20(25)23-9-4-3-5-10-23/h6-8H,3-5,9-16H2,1-2H3
• InChIKey: INWNKVMPEFOCJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-dimethylphenoxy)-1-{4-[2-oxo-2-(piperidin-1-yl)ethyl]piperazin-1-yl}ethan-1-one
• IUPAC传统名: 2-(2,3-dimethylphenoxy)-1-{4-[2-oxo-2-(piperidin-1-yl)ethyl]piperazin-1-yl}ethanone
• 别名: 1-[(2,3-dimethylphenoxy)acetyl]-4-[2-oxo-2-(1-piperidinyl)ethyl]piperazine

理论计算性质

JChem

• Acid pKa: 16.56261
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.368363
• LogD (pH = 7.4): 1.7682353
• Log P: 1.7766887
• 摩尔折射率: 106.1961 cm^3
• 极化性: 40.964024 Å^3
• 极化表面积: 53.09 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: 0
• Log P: 2.88
• LOG S: -4.38
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 5