1-{4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl}-2-(2,3,6-trimethylphenoxy)ethan-1-one

• ChemBase编号: 645365
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: n1c(noc1C)CN1CCN(C(=O)COc2c(c(ccc2C)C)C)CC1
• Canonical SMILES: Cc1onc(n1)CN1CCN(CC1)C(=O)COc1c(C)ccc(c1C)C
• InChI: InChI=1S/C19H26N4O3/c1-13-5-6-14(2)19(15(13)3)25-12-18(24)23-9-7-22(8-10-23)11-17-20-16(4)26-21-17/h5-6H,7-12H2,1-4H3
• InChIKey: XPAIEQVTYVQHPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl}-2-(2,3,6-trimethylphenoxy)ethan-1-one
• IUPAC传统名: 1-{4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl}-2-(2,3,6-trimethylphenoxy)ethanone
• 别名: 1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-4-[(2,3,6-trimethylphenoxy)acetyl]piperazine

理论计算性质

JChem

• Acid pKa: 16.562153
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.5109565
• LogD (pH = 7.4): 2.5317109
• Log P: 2.531982
• 摩尔折射率: 100.5752 cm^3
• 极化性: 37.684685 Å^3
• 极化表面积: 71.7 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: 0
• Log P: 2.72
• LOG S: -4.14
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 5