2-[3-oxo-1-(2-phenylethyl)piperazin-2-yl]-N-(1-phenylcyclopropyl)acetamide

• ChemBase编号: 422856
• 分子式: C23H27N3O2
• 平均质量: 377.47938
• 单一同位素质量: 377.21032712
• SMILES: C1(NC(=O)CC2C(=O)NCCN2CCc2ccccc2)(CC1)c1ccccc1
• Canonical SMILES: O=C(NC1(CC1)c1ccccc1)CC1N(CCNC1=O)CCc1ccccc1
• InChI: InChI=1S/C23H27N3O2/c27-21(25-23(12-13-23)19-9-5-2-6-10-19)17-20-22(28)24-14-16-26(20)15-11-18-7-3-1-4-8-18/h1-10,20H,11-17H2,(H,24,28)(H,25,27)
• InChIKey: FJGSDFQNAFYUQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-oxo-1-(2-phenylethyl)piperazin-2-yl]-N-(1-phenylcyclopropyl)acetamide
• IUPAC传统名: 2-[3-oxo-1-(2-phenylethyl)piperazin-2-yl]-N-(1-phenylcyclopropyl)acetamide
• 别名: 2-[3-oxo-1-(2-phenylethyl)-2-piperazinyl]-N-(1-phenylcyclopropyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.886138
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.1144149
• LogD (pH = 7.4): 2.2966151
• Log P: 2.3839877
• 摩尔折射率: 109.1518 cm^3
• 极化性: 42.58904 Å^3
• 极化表面积: 61.44 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: 3.53
• LOG S: -2.28
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 7