4-{3-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]propanamido}benzamide

• ChemBase编号: 515671
• 分子式: C19H28N4O3
• 平均质量: 360.45062
• 单一同位素质量: 360.21614078
• SMILES: C(=O)(N1CCN(CCC(=O)Nc2ccc(C(=O)N)cc2)CC1)C(C)(C)C
• Canonical SMILES: O=C(Nc1ccc(cc1)C(=O)N)CCN1CCN(CC1)C(=O)C(C)(C)C
• InChI: InChI=1S/C19H28N4O3/c1-19(2,3)18(26)23-12-10-22(11-13-23)9-8-16(24)21-15-6-4-14(5-7-15)17(20)25/h4-7H,8-13H2,1-3H3,(H2,20,25)(H,21,24)
• InChIKey: LESUOBSMCZHYBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]propanamido}benzamide
• IUPAC传统名: 4-{3-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]propanamido}benzamide
• 别名: 4-({3-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]propanoyl}amino)benzamide

理论计算性质

JChem

• Acid pKa: 13.512806
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.42877927
• LogD (pH = 7.4): 0.9230793
• Log P: 1.063658
• 摩尔折射率: 102.1515 cm^3
• 极化性: 38.47636 Å^3
• 极化表面积: 95.74 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.03
• LOG S: -2.71
• 极化表面积: 95.74 Å^2
• 可自由旋转的化学键: 6