N-[2-(6-methylpyridin-2-yl)ethyl]-2-[3-oxo-1-(2-phenylethyl)piperazin-2-yl]acetamide

• ChemBase编号: 463236
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: C1(C(=O)NCCN1CCc1ccccc1)CC(=O)NCCc1nc(ccc1)C
• Canonical SMILES: O=C(CC1N(CCNC1=O)CCc1ccccc1)NCCc1cccc(n1)C
• InChI: InChI=1S/C22H28N4O2/c1-17-6-5-9-19(25-17)10-12-23-21(27)16-20-22(28)24-13-15-26(20)14-11-18-7-3-2-4-8-18/h2-9,20H,10-16H2,1H3,(H,23,27)(H,24,28)
• InChIKey: WVZLXIYSIIATID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(6-methylpyridin-2-yl)ethyl]-2-[3-oxo-1-(2-phenylethyl)piperazin-2-yl]acetamide
• IUPAC传统名: N-[2-(6-methylpyridin-2-yl)ethyl]-2-[3-oxo-1-(2-phenylethyl)piperazin-2-yl]acetamide
• 别名: N-[2-(6-methyl-2-pyridinyl)ethyl]-2-[3-oxo-1-(2-phenylethyl)-2-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.068289
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.35243383
• LogD (pH = 7.4): 1.1102594
• Log P: 1.2268369
• 摩尔折射率: 108.6628 cm^3
• 极化性: 42.34101 Å^3
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.36
• LOG S: -2.91
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 8