3-{3-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}-6-phenylpyridazine

• ChemBase编号: 638879
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: n1c(onc1CCOC)C1CN(c2nnc(cc2)c2ccccc2)CCC1
• Canonical SMILES: COCCc1noc(n1)C1CCCN(C1)c1ccc(nn1)c1ccccc1
• InChI: InChI=1S/C20H23N5O2/c1-26-13-11-18-21-20(27-24-18)16-8-5-12-25(14-16)19-10-9-17(22-23-19)15-6-3-2-4-7-15/h2-4,6-7,9-10,16H,5,8,11-14H2,1H3
• InChIKey: NXKQGQGBBGQIBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{3-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}-6-phenylpyridazine
• IUPAC传统名: 3-{3-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}-6-phenylpyridazine
• 别名: 3-{3-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]-1-piperidinyl}-6-phenylpyridazine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.3366346
• LogD (pH = 7.4): 3.3422234
• Log P: 3.3422952
• 摩尔折射率: 105.7469 cm^3
• 极化性: 39.867355 Å^3
• 极化表面积: 77.17 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: 6
• 质子供体: 0
• Log P: 1.71
• LOG S: -3.33
• 极化表面积: 77.17 Å^2
• 可自由旋转的化学键: 6