ethyl 4-[4-(6-carbamoylpyrazin-2-yl)piperazin-1-yl]piperidine-1-carboxylate

• ChemBase编号: 857545
• 分子式: C17H26N6O3
• 平均质量: 362.42674
• 单一同位素质量: 362.20663872
• SMILES: n1c(C(=O)N)cncc1N1CCN(C2CCN(C(=O)OCC)CC2)CC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)N1CCN(CC1)c1cncc(n1)C(=O)N
• InChI: InChI=1S/C17H26N6O3/c1-2-26-17(25)23-5-3-13(4-6-23)21-7-9-22(10-8-21)15-12-19-11-14(20-15)16(18)24/h11-13H,2-10H2,1H3,(H2,18,24)
• InChIKey: ROAXXXBKSWZLKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[4-(6-carbamoylpyrazin-2-yl)piperazin-1-yl]piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-[4-(6-carbamoylpyrazin-2-yl)piperazin-1-yl]piperidine-1-carboxylate
• 别名: ethyl 4-{4-[6-(aminocarbonyl)pyrazin-2-yl]piperazin-1-yl}piperidine-1-carboxylate

理论计算性质

JChem

• Acid pKa: 13.194847
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.473647
• LogD (pH = 7.4): -0.8216008
• Log P: -0.44618788
• 摩尔折射率: 97.3373 cm^3
• 极化性: 36.66098 Å^3
• 极化表面积: 104.89 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.95
• LOG S: -2.65
• 极化表面积: 104.89 Å^2
• 可自由旋转的化学键: 5