N-ethyl-2-[3-oxo-1-(2-phenylethyl)piperazin-2-yl]-N-(pyridin-4-ylmethyl)acetamide

• ChemBase编号: 331139
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: C(C1C(=O)NCCN1CCc1ccccc1)C(=O)N(Cc1ccncc1)CC
• Canonical SMILES: CCN(C(=O)CC1N(CCNC1=O)CCc1ccccc1)Cc1ccncc1
• InChI: InChI=1S/C22H28N4O2/c1-2-25(17-19-8-11-23-12-9-19)21(27)16-20-22(28)24-13-15-26(20)14-10-18-6-4-3-5-7-18/h3-9,11-12,20H,2,10,13-17H2,1H3,(H,24,28)
• InChIKey: PNFWKEDEEKWHAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-2-[3-oxo-1-(2-phenylethyl)piperazin-2-yl]-N-(pyridin-4-ylmethyl)acetamide
• IUPAC传统名: N-ethyl-2-[3-oxo-1-(2-phenylethyl)piperazin-2-yl]-N-(pyridin-4-ylmethyl)acetamide
• 别名: N-ethyl-2-[3-oxo-1-(2-phenylethyl)-2-piperazinyl]-N-(4-pyridinylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.167441
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.105298534
• LogD (pH = 7.4): 1.2496649
• Log P: 1.3574661
• 摩尔折射率: 109.5394 cm^3
• 极化性: 42.415043 Å^3
• 极化表面积: 65.54 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: 1
• Log P: 0.43
• LOG S: -1.04
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 8