2-(4-{2-[(prop-2-en-1-yl)amino]benzoyl}piperazin-1-yl)-N-(propan-2-yl)acetamide

• ChemBase编号: 694450
• 分子式: C19H28N4O2
• 平均质量: 344.45122
• 单一同位素质量: 344.22122616
• SMILES: C(=O)(c1c(NCC=C)cccc1)N1CCN(CC(=O)NC(C)C)CC1
• Canonical SMILES: C=CCNc1ccccc1C(=O)N1CCN(CC1)CC(=O)NC(C)C
• InChI: InChI=1S/C19H28N4O2/c1-4-9-20-17-8-6-5-7-16(17)19(25)23-12-10-22(11-13-23)14-18(24)21-15(2)3/h4-8,15,20H,1,9-14H2,2-3H3,(H,21,24)
• InChIKey: WZVCWOLOLBMNCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{2-[(prop-2-en-1-yl)amino]benzoyl}piperazin-1-yl)-N-(propan-2-yl)acetamide
• IUPAC传统名: N-isopropyl-2-{4-[2-(prop-2-en-1-ylamino)benzoyl]piperazin-1-yl}acetamide
• 别名: 2-{4-[2-(allylamino)benzoyl]piperazin-1-yl}-N-isopropylacetamide

理论计算性质

JChem

• Acid pKa: 15.234942
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3140963
• LogD (pH = 7.4): 1.6344066
• Log P: 1.6404855
• 摩尔折射率: 102.3073 cm^3
• 极化性: 38.16375 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: 3
• 质子供体: 2
• Log P: 2.27
• LOG S: -3.65
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 7