N-(2,4-dimethylphenyl)-2-({3-oxo-3-[4-(propan-2-yl)piperazin-1-yl]propyl}amino)acetamide

• ChemBase编号: 670883
• 分子式: C20H32N4O2
• 平均质量: 360.49368
• 单一同位素质量: 360.25252628
• SMILES: N1(C(=O)CCNCC(=O)Nc2c(cc(cc2)C)C)CCN(CC1)C(C)C
• Canonical SMILES: O=C(Nc1ccc(cc1C)C)CNCCC(=O)N1CCN(CC1)C(C)C
• InChI: InChI=1S/C20H32N4O2/c1-15(2)23-9-11-24(12-10-23)20(26)7-8-21-14-19(25)22-18-6-5-16(3)13-17(18)4/h5-6,13,15,21H,7-12,14H2,1-4H3,(H,22,25)
• InChIKey: AYBKPOUMXGGBLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,4-dimethylphenyl)-2-({3-oxo-3-[4-(propan-2-yl)piperazin-1-yl]propyl}amino)acetamide
• IUPAC传统名: N-(2,4-dimethylphenyl)-2-{[3-(4-isopropylpiperazin-1-yl)-3-oxopropyl]amino}acetamide
• 别名: N-(2,4-dimethylphenyl)-2-{[3-(4-isopropylpiperazin-1-yl)-3-oxopropyl]amino}acetamide

理论计算性质

JChem

• Acid pKa: 13.959225
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.7214515
• LogD (pH = 7.4): 0.6819721
• Log P: 1.7221576
• 摩尔折射率: 106.7548 cm^3
• 极化性: 40.68518 Å^3
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.33
• LOG S: -3.81
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 7