1-(2,2-dimethyloxane-4-carbonyl)-4-(2-phenoxyethyl)piperazine

• ChemBase编号: 699034
• 分子式: C20H30N2O3
• 平均质量: 346.4638
• 单一同位素质量: 346.22564283
• SMILES: C(=O)(N1CCN(CC1)CCOc1ccccc1)C1CC(OCC1)(C)C
• Canonical SMILES: O=C(C1CCOC(C1)(C)C)N1CCN(CC1)CCOc1ccccc1
• InChI: InChI=1S/C20H30N2O3/c1-20(2)16-17(8-14-25-20)19(23)22-11-9-21(10-12-22)13-15-24-18-6-4-3-5-7-18/h3-7,17H,8-16H2,1-2H3
• InChIKey: CZPBFRMOURESGV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.823161
• LogD (pH = 7.4): 1.951096
• Log P: 2.0263906
• 摩尔折射率: 98.6693 cm^3
• 极化性: 38.75617 Å^3
• 极化表面积: 42.01 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: 2.63
• LOG S: -3.97
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 5