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

• ChemBase编号: 659926
• 分子式: C20H31N5O2
• 平均质量: 373.49244
• 单一同位素质量: 373.24777526
• SMILES: C(C1N(CC(C)C)CCNC1=O)C(=O)N1CCN(Cc2ncccc2)CC1
• Canonical SMILES: CC(CN1CCNC(=O)C1CC(=O)N1CCN(CC1)Cc1ccccn1)C
• InChI: InChI=1S/C20H31N5O2/c1-16(2)14-25-8-7-22-20(27)18(25)13-19(26)24-11-9-23(10-12-24)15-17-5-3-4-6-21-17/h3-6,16,18H,7-15H2,1-2H3,(H,22,27)
• InChIKey: TYOMZXAELBFYAH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.327307
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.067056
• LogD (pH = 7.4): -0.11475148
• Log P: 0.16041847
• 摩尔折射率: 104.6953 cm^3
• 极化性: 41.065544 Å^3
• 极化表面积: 68.78 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: 5
• 质子供体: 1
• Log P: 1.95
• LOG S: 0.26
• 极化表面积: 68.78 Å^2
• 可自由旋转的化学键: 5