4-[(4-benzoylpiperazin-1-yl)methyl]-2,6-dimethylphenyl acetate

• ChemBase编号: 861234
• 分子式: C22H26N2O3
• 平均质量: 366.45344
• 单一同位素质量: 366.1943427
• SMILES: C(=O)(N1CCN(Cc2cc(c(c(c2)C)OC(=O)C)C)CC1)c1ccccc1
• Canonical SMILES: CC(=O)Oc1c(C)cc(cc1C)CN1CCN(CC1)C(=O)c1ccccc1
• InChI: InChI=1S/C22H26N2O3/c1-16-13-19(14-17(2)21(16)27-18(3)25)15-23-9-11-24(12-10-23)22(26)20-7-5-4-6-8-20/h4-8,13-14H,9-12,15H2,1-3H3
• InChIKey: IGVSHTOCOFXAJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-benzoylpiperazin-1-yl)methyl]-2,6-dimethylphenyl acetate
• IUPAC传统名: 4-[(4-benzoylpiperazin-1-yl)methyl]-2,6-dimethylphenyl acetate
• 别名: 4-[(4-benzoylpiperazin-1-yl)methyl]-2,6-dimethylphenyl acetate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.270262
• LogD (pH = 7.4): 3.4010508
• Log P: 3.4769347
• 摩尔折射率: 106.8073 cm^3
• 极化性: 40.712322 Å^3
• 极化表面积: 49.85 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: 3.4
• LOG S: -4.78
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5