1-[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]-2-(naphthalen-2-yloxy)propan-1-one

• ChemBase编号: 532343
• 分子式: C23H26N4O2
• 平均质量: 390.47814
• 单一同位素质量: 390.20557609
• SMILES: c1(N2CCN(C(=O)C(Oc3cc4c(cc3)cccc4)C)CC2)nc(cnc1C)C
• Canonical SMILES: O=C(C(Oc1ccc2c(c1)cccc2)C)N1CCN(CC1)c1nc(C)cnc1C
• InChI: InChI=1S/C23H26N4O2/c1-16-15-24-17(2)22(25-16)26-10-12-27(13-11-26)23(28)18(3)29-21-9-8-19-6-4-5-7-20(19)14-21/h4-9,14-15,18H,10-13H2,1-3H3
• InChIKey: SMCRCDUBPFYYHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]-2-(naphthalen-2-yloxy)propan-1-one
• IUPAC传统名: 1-[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]-2-(naphthalen-2-yloxy)propan-1-one
• 别名: 2,5-dimethyl-3-{4-[2-(2-naphthyloxy)propanoyl]-1-piperazinyl}pyrazine

理论计算性质

JChem

• Acid pKa: 17.268074
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.6517367
• LogD (pH = 7.4): 2.6522942
• Log P: 2.652301
• 摩尔折射率: 112.8968 cm^3
• 极化性: 44.354923 Å^3
• 极化表面积: 58.56 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: 3.28
• LOG S: -4.85
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 4