1-[4-(2-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-2-(oxan-2-ylmethoxy)ethan-1-one

• ChemBase编号: 630953
• 分子式: C21H32N2O4
• 平均质量: 376.48978
• 单一同位素质量: 376.23620751
• SMILES: N1(C(CN(C(=O)COCC2OCCCC2)CC1)(C)C)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1N1CCN(CC1(C)C)C(=O)COCC1CCCCO1
• InChI: InChI=1S/C21H32N2O4/c1-21(2)16-22(20(24)15-26-14-17-8-6-7-13-27-17)11-12-23(21)18-9-4-5-10-19(18)25-3/h4-5,9-10,17H,6-8,11-16H2,1-3H3
• InChIKey: DDOSHWQCGCKQLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(2-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-2-(oxan-2-ylmethoxy)ethan-1-one
• IUPAC传统名: 1-[4-(2-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-2-(oxan-2-ylmethoxy)ethanone
• 别名: 1-(2-methoxyphenyl)-2,2-dimethyl-4-[(tetrahydro-2H-pyran-2-ylmethoxy)acetyl]piperazine

理论计算性质

JChem

• Acid pKa: 19.790228
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.3835819
• LogD (pH = 7.4): 2.3838172
• Log P: 2.38382
• 摩尔折射率: 105.6372 cm^3
• 极化性: 40.912384 Å^3
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.56
• LOG S: -4.13
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 6