4-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]-3-[2-oxo-2-(piperidin-1-yl)ethyl]piperazin-2-one

• ChemBase编号: 359622
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: C(C(=O)N1CCCCC1)C1C(=O)NCCN1C/C=C/c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1/C=C/CN1CCNC(=O)C1CC(=O)N1CCCCC1
• InChI: InChI=1S/C21H29N3O3/c1-27-19-10-4-3-8-17(19)9-7-14-23-15-11-22-21(26)18(23)16-20(25)24-12-5-2-6-13-24/h3-4,7-10,18H,2,5-6,11-16H2,1H3,(H,22,26)/b9-7+
• InChIKey: NLCHLKAOLNINAZ-VQHVLOKHSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]-3-[2-oxo-2-(piperidin-1-yl)ethyl]piperazin-2-one
• IUPAC传统名: 4-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]-3-[2-oxo-2-(piperidin-1-yl)ethyl]piperazin-2-one
• 别名: 4-[(2E)-3-(2-methoxyphenyl)-2-propen-1-yl]-3-[2-oxo-2-(1-piperidinyl)ethyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.054734
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0453627
• LogD (pH = 7.4): 1.4975313
• Log P: 1.5078068
• 摩尔折射率: 106.5039 cm^3
• 极化性: 40.947075 Å^3
• 极化表面积: 61.88 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: 1
• Log P: 2.79
• LOG S: -1.9
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5