4-(2,2-dimethyloxane-4-carbonyl)-1-(2-methoxyphenyl)-2,2-dimethylpiperazine

• ChemBase编号: 404540
• 分子式: C21H32N2O3
• 平均质量: 360.49038
• 单一同位素质量: 360.24129289
• SMILES: N1(C(CN(C(=O)C2CC(OCC2)(C)C)CC1)(C)C)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1N1CCN(CC1(C)C)C(=O)C1CCOC(C1)(C)C
• InChI: InChI=1S/C21H32N2O3/c1-20(2)15-22(19(24)16-10-13-26-21(3,4)14-16)11-12-23(20)17-8-6-7-9-18(17)25-5/h6-9,16H,10-15H2,1-5H3
• InChIKey: BGZYXKSRKNBHQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,2-dimethyloxane-4-carbonyl)-1-(2-methoxyphenyl)-2,2-dimethylpiperazine
• IUPAC传统名: 4-(2,2-dimethyloxane-4-carbonyl)-1-(2-methoxyphenyl)-2,2-dimethylpiperazine
• 别名: 4-[(2,2-dimethyltetrahydro-2H-pyran-4-yl)carbonyl]-1-(2-methoxyphenyl)-2,2-dimethylpiperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8126988
• LogD (pH = 7.4): 2.8129385
• Log P: 2.8129416
• 摩尔折射率: 104.1358 cm^3
• 极化性: 40.21112 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.17
• LOG S: -4.54
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 3