3-methyl-1-(2-methylpropyl)-4-[3-(piperidine-1-carbonyl)pyrazine-2-carbonyl]piperazin-2-one

• ChemBase编号: 850849
• 分子式: C20H29N5O3
• 平均质量: 387.47596
• 单一同位素质量: 387.22703981
• SMILES: N1(C(=O)c2c(C(=O)N3CCCCC3)nccn2)C(C(=O)N(CC1)CC(C)C)C
• Canonical SMILES: CC(CN1CCN(C(C1=O)C)C(=O)c1nccnc1C(=O)N1CCCCC1)C
• InChI: InChI=1S/C20H29N5O3/c1-14(2)13-24-11-12-25(15(3)18(24)26)20(28)17-16(21-7-8-22-17)19(27)23-9-5-4-6-10-23/h7-8,14-15H,4-6,9-13H2,1-3H3
• InChIKey: CVCZBTAJCDCLMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-1-(2-methylpropyl)-4-[3-(piperidine-1-carbonyl)pyrazine-2-carbonyl]piperazin-2-one
• IUPAC传统名: 3-methyl-1-(2-methylpropyl)-4-[3-(piperidine-1-carbonyl)pyrazine-2-carbonyl]piperazin-2-one
• 别名: 1-isobutyl-3-methyl-4-{[3-(1-piperidinylcarbonyl)-2-pyrazinyl]carbonyl}-2-piperazinone

理论计算性质

JChem

• Acid pKa: 19.62367
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.5158879
• LogD (pH = 7.4): 0.5158879
• Log P: 0.5158879
• 摩尔折射率: 104.8551 cm^3
• 极化性: 39.811836 Å^3
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.69
• LOG S: -2.75
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 4