methyl 6-{3-[4-(ethoxycarbonyl)piperazin-1-yl]piperidin-1-yl}pyrazine-2-carboxylate

• ChemBase编号: 674700
• 分子式: C18H27N5O4
• 平均质量: 377.43808
• 单一同位素质量: 377.20630437
• SMILES: n1c(C(=O)OC)cncc1N1CC(N2CCN(C(=O)OCC)CC2)CCC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C1CCCN(C1)c1cncc(n1)C(=O)OC
• InChI: InChI=1S/C18H27N5O4/c1-3-27-18(25)22-9-7-21(8-10-22)14-5-4-6-23(13-14)16-12-19-11-15(20-16)17(24)26-2/h11-12,14H,3-10,13H2,1-2H3
• InChIKey: YASSGJPXXOHDIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-{3-[4-(ethoxycarbonyl)piperazin-1-yl]piperidin-1-yl}pyrazine-2-carboxylate
• IUPAC传统名: methyl 6-{3-[4-(ethoxycarbonyl)piperazin-1-yl]piperidin-1-yl}pyrazine-2-carboxylate
• 别名: methyl 6-{3-[4-(ethoxycarbonyl)-1-piperazinyl]-1-piperidinyl}-2-pyrazinecarboxylate

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.3011729
• LogD (pH = 7.4): 0.87752616
• Log P: 0.9640517
• 摩尔折射率: 100.0634 cm^3
• 极化性: 38.25048 Å^3
• 极化表面积: 88.1 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: 7
• 质子供体: 0
• Log P: 0.84
• LOG S: -1.66
• 极化表面积: 88.1 Å^2
• 可自由旋转的化学键: 6