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

• ChemBase编号: 386124
• 分子式: C21H33N5O2
• 平均质量: 387.51902
• 单一同位素质量: 387.26342532
• SMILES: C(C(=O)N1CCN(Cc2cnccc2)CC1)C1C(=O)NCCN1CCC(C)C
• Canonical SMILES: CC(CCN1CCNC(=O)C1CC(=O)N1CCN(CC1)Cc1cccnc1)C
• InChI: InChI=1S/C21H33N5O2/c1-17(2)5-8-25-9-7-23-21(28)19(25)14-20(27)26-12-10-24(11-13-26)16-18-4-3-6-22-15-18/h3-4,6,15,17,19H,5,7-14,16H2,1-2H3,(H,23,28)
• InChIKey: SAKYYWBYZGPCND-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.393842
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.4216952
• LogD (pH = 7.4): 0.1048451
• Log P: 0.4455615
• 摩尔折射率: 109.8955 cm^3
• 极化性: 42.905 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: 2.48
• LOG S: -0.07
• 极化表面积: 68.78 Å^2
• 可自由旋转的化学键: 6