2-[3-ethyl-4-(propan-2-yl)piperazin-1-yl]-3-methoxypyrazine

• ChemBase编号: 591673
• 分子式: C14H24N4O
• 平均质量: 264.36656
• 单一同位素质量: 264.19501141
• SMILES: N1(c2c(nccn2)OC)CC(N(CC1)C(C)C)CC
• Canonical SMILES: CCC1CN(CCN1C(C)C)c1nccnc1OC
• InChI: InChI=1S/C14H24N4O/c1-5-12-10-17(8-9-18(12)11(2)3)13-14(19-4)16-7-6-15-13/h6-7,11-12H,5,8-10H2,1-4H3
• InChIKey: VNXUIWLQGXMROP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-ethyl-4-(propan-2-yl)piperazin-1-yl]-3-methoxypyrazine
• IUPAC传统名: 2-(3-ethyl-4-isopropylpiperazin-1-yl)-3-methoxypyrazine
• 别名: 2-(3-ethyl-4-isopropyl-1-piperazinyl)-3-methoxypyrazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.27156892
• LogD (pH = 7.4): 1.4967715
• Log P: 2.2367885
• 摩尔折射率: 77.4233 cm^3
• 极化性: 29.570072 Å^3
• 极化表面积: 41.49 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: 4
• 质子供体: 0
• Log P: 3.34
• LOG S: -2.97
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 4