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

• ChemBase编号: 735292
• 分子式: C25H29N3O3
• 平均质量: 419.51606
• 单一同位素质量: 419.2208918
• SMILES: c1(nc(on1)CN1C(CC(=O)OCC)CCCC1)C(c1ccccc1)c1ccccc1
• Canonical SMILES: CCOC(=O)CC1CCCCN1Cc1onc(n1)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C25H29N3O3/c1-2-30-23(29)17-21-15-9-10-16-28(21)18-22-26-25(27-31-22)24(19-11-5-3-6-12-19)20-13-7-4-8-14-20/h3-8,11-14,21,24H,2,9-10,15-18H2,1H3
• InChIKey: QHJKGQZTSPHJHH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.5906022
• LogD (pH = 7.4): 4.8131313
• Log P: 4.91058
• 摩尔折射率: 120.6735 cm^3
• 极化性: 46.351334 Å^3

Provided by Chembridge

• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 6
• 质子供体: 0
• Log P: 4.59
• LOG S: -4.81