2-{4-[3-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]piperidine-1-carbonyl}pyrazine

• ChemBase编号: 589326
• 分子式: C21H32N6O2
• 平均质量: 400.51778
• 单一同位素质量: 400.25867429
• SMILES: C(=O)(C1CN(C2CCN(C(=O)c3nccnc3)CC2)CCC1)N1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)C(=O)C1CCCN(C1)C1CCN(CC1)C(=O)c1cnccn1
• InChI: InChI=1S/C21H32N6O2/c1-24-11-13-26(14-12-24)20(28)17-3-2-8-27(16-17)18-4-9-25(10-5-18)21(29)19-15-22-6-7-23-19/h6-7,15,17-18H,2-5,8-14,16H2,1H3
• InChIKey: YQFGGLLTWXQFAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[3-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]piperidine-1-carbonyl}pyrazine
• IUPAC传统名: 2-{4-[3-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]piperidine-1-carbonyl}pyrazine
• 别名: 3-[(4-methylpiperazin-1-yl)carbonyl]-1'-(pyrazin-2-ylcarbonyl)-1,4'-bipiperidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -5.8353605
• LogD (pH = 7.4): -3.152135
• Log P: -1.0349029
• 摩尔折射率: 111.5887 cm^3
• 极化性: 42.933395 Å^3
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.59
• LOG S: -2.93
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 3