3-{2-oxo-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]ethyl}-4-(2-phenylethyl)piperazin-2-one

• ChemBase编号: 425179
• 分子式: C24H31N5O2
• 平均质量: 421.53524
• 单一同位素质量: 421.24777526
• SMILES: C(C(=O)N1CCN(Cc2cnccc2)CC1)C1C(=O)NCCN1CCc1ccccc1
• Canonical SMILES: O=C1NCCN(C1CC(=O)N1CCN(CC1)Cc1cccnc1)CCc1ccccc1
• InChI: InChI=1S/C24H31N5O2/c30-23(29-15-13-27(14-16-29)19-21-7-4-9-25-18-21)17-22-24(31)26-10-12-28(22)11-8-20-5-2-1-3-6-20/h1-7,9,18,22H,8,10-17,19H2,(H,26,31)
• InChIKey: LVNGREPQHYCGGR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.322829
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4956723
• LogD (pH = 7.4): 0.69629675
• Log P: 0.8477777
• 摩尔折射率: 120.8409 cm^3
• 极化性: 46.896984 Å^3
• 极化表面积: 68.78 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: 5
• 质子供体: 1
• Log P: 2.52
• LOG S: -0.76
• 极化表面积: 68.78 Å^2
• 可自由旋转的化学键: 7