2-{1-[4-(4-chlorophenyl)butanoyl]-3-oxopiperazin-2-yl}-N-methylacetamide

• ChemBase编号: 790576
• 分子式: C17H22ClN3O3
• 平均质量: 351.82788
• 单一同位素质量: 351.13496926
• SMILES: N1(C(C(=O)NCC1)CC(=O)NC)C(=O)CCCc1ccc(Cl)cc1
• Canonical SMILES: CNC(=O)CC1C(=O)NCCN1C(=O)CCCc1ccc(cc1)Cl
• InChI: InChI=1S/C17H22ClN3O3/c1-19-15(22)11-14-17(24)20-9-10-21(14)16(23)4-2-3-12-5-7-13(18)8-6-12/h5-8,14H,2-4,9-11H2,1H3,(H,19,22)(H,20,24)
• InChIKey: NUTBRNHWMXPPTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[4-(4-chlorophenyl)butanoyl]-3-oxopiperazin-2-yl}-N-methylacetamide
• IUPAC传统名: 2-{1-[4-(4-chlorophenyl)butanoyl]-3-oxopiperazin-2-yl}-N-methylacetamide
• 别名: 2-{1-[4-(4-chlorophenyl)butanoyl]-3-oxo-2-piperazinyl}-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 13.981727
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.8114632
• LogD (pH = 7.4): 0.8114631
• Log P: 0.81146324
• 摩尔折射率: 91.0707 cm^3
• 极化性: 35.403233 Å^3
• 极化表面积: 78.51 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: 3
• 质子供体: 2
• Log P: 0.31
• LOG S: -3.34
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 6