1-(2,2-dimethyloxane-4-carbonyl)-4-(3-methoxybenzoyl)piperazine

• ChemBase编号: 368382
• 分子式: C20H28N2O4
• 平均质量: 360.44732
• 单一同位素质量: 360.20490739
• SMILES: C(=O)(N1CCN(C(=O)C2CC(OCC2)(C)C)CC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)C(=O)N1CCN(CC1)C(=O)C1CCOC(C1)(C)C
• InChI: InChI=1S/C20H28N2O4/c1-20(2)14-16(7-12-26-20)19(24)22-10-8-21(9-11-22)18(23)15-5-4-6-17(13-15)25-3/h4-6,13,16H,7-12,14H2,1-3H3
• InChIKey: FQALTVSMTNDJBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,2-dimethyloxane-4-carbonyl)-4-(3-methoxybenzoyl)piperazine
• IUPAC传统名: 1-(2,2-dimethyloxane-4-carbonyl)-4-(3-methoxybenzoyl)piperazine
• 别名: 1-[(2,2-dimethyltetrahydro-2H-pyran-4-yl)carbonyl]-4-(3-methoxybenzoyl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.305737
• LogD (pH = 7.4): 1.3057383
• Log P: 1.3057383
• 摩尔折射率: 99.522 cm^3
• 极化性: 38.239902 Å^3
• 极化表面积: 59.08 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: 4
• 质子供体: 0
• Log P: 1.49
• LOG S: -3.1
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 3