2-{3-[(3,4-dimethylpiperazin-1-yl)methyl]phenoxy}acetamide

• ChemBase编号: 855551
• 分子式: C15H23N3O2
• 平均质量: 277.36202
• 单一同位素质量: 277.17902699
• SMILES: N1(C(CN(Cc2cc(OCC(=O)N)ccc2)CC1)C)C
• Canonical SMILES: NC(=O)COc1cccc(c1)CN1CCN(C(C1)C)C
• InChI: InChI=1S/C15H23N3O2/c1-12-9-18(7-6-17(12)2)10-13-4-3-5-14(8-13)20-11-15(16)19/h3-5,8,12H,6-7,9-11H2,1-2H3,(H2,16,19)
• InChIKey: FQKZTEWERRIEEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[(3,4-dimethylpiperazin-1-yl)methyl]phenoxy}acetamide
• IUPAC传统名: 2-{3-[(3,4-dimethylpiperazin-1-yl)methyl]phenoxy}acetamide
• 别名: 2-{3-[(3,4-dimethylpiperazin-1-yl)methyl]phenoxy}acetamide

理论计算性质

JChem

• Acid pKa: 15.523647
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.240182
• LogD (pH = 7.4): -0.50137514
• Log P: 0.6917066
• 摩尔折射率: 79.4396 cm^3
• 极化性: 31.105812 Å^3
• 极化表面积: 58.8 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: 1
• Log P: -0.05
• LOG S: -2.49
• 极化表面积: 58.8 Å^2
• 可自由旋转的化学键: 5