methyl 4-[5-({2-[2-(morpholin-4-yl)ethyl]piperidin-1-yl}methyl)-1,2,4-oxadiazol-3-yl]benzoate

• ChemBase编号: 566720
• 分子式: C22H30N4O4
• 平均质量: 414.498
• 单一同位素质量: 414.22670546
• SMILES: n1c(noc1CN1C(CCN2CCOCC2)CCCC1)c1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)c1noc(n1)CN1CCCCC1CCN1CCOCC1
• InChI: InChI=1S/C22H30N4O4/c1-28-22(27)18-7-5-17(6-8-18)21-23-20(30-24-21)16-26-10-3-2-4-19(26)9-11-25-12-14-29-15-13-25/h5-8,19H,2-4,9-16H2,1H3
• InChIKey: SDEWYLQFUJWZEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[5-({2-[2-(morpholin-4-yl)ethyl]piperidin-1-yl}methyl)-1,2,4-oxadiazol-3-yl]benzoate
• IUPAC传统名: methyl 4-[5-({2-[2-(morpholin-4-yl)ethyl]piperidin-1-yl}methyl)-1,2,4-oxadiazol-3-yl]benzoate
• 别名: methyl 4-[5-({2-[2-(4-morpholinyl)ethyl]-1-piperidinyl}methyl)-1,2,4-oxadiazol-3-yl]benzoate

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.15149517
• LogD (pH = 7.4): 2.0612206
• Log P: 2.9401665
• 摩尔折射率: 125.7514 cm^3
• 极化性: 44.531 Å^3
• 极化表面积: 80.93 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 3.0
• LOG S: -1.1
• 极化表面积: 80.93 Å^2
• 可自由旋转的化学键: 7