3-{3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl}adamantan-1-yl acetate

• ChemBase编号: 747738
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: C12(c3nc(no3)CC3CCN(CC3)C)CC3(OC(=O)C)CC(C2)CC(C1)C3
• Canonical SMILES: CN1CCC(CC1)Cc1noc(n1)C12CC3CC(C1)CC(C2)(C3)OC(=O)C
• InChI: InChI=1S/C21H31N3O3/c1-14(25)26-21-11-16-7-17(12-21)10-20(9-16,13-21)19-22-18(23-27-19)8-15-3-5-24(2)6-4-15/h15-17H,3-13H2,1-2H3
• InChIKey: FMCYCMURBRJWIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl}adamantan-1-yl acetate
• IUPAC传统名: 3-{3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl}adamantan-1-yl acetate
• 别名: 3-{3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl}-1-adamantyl acetate

理论计算性质

Provided by Chembridge

• Log P: 2.66
• LOG S: -3.19
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 0

JChem

• 摩尔折射率: 102.6188 cm^3
• 极化性: 39.74522 Å^3
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.5014154
• LogD (pH = 7.4): 1.2081301
• Log P: 2.6672251