2,6-dimethyl-4-{[2-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methyl}phenyl acetate

• ChemBase编号: 688593
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: c1(nc(no1)C)C1N(Cc2cc(c(c(c2)C)OC(=O)C)C)CCCC1
• Canonical SMILES: CC(=O)Oc1c(C)cc(cc1C)CN1CCCCC1c1onc(n1)C
• InChI: InChI=1S/C19H25N3O3/c1-12-9-16(10-13(2)18(12)24-15(4)23)11-22-8-6-5-7-17(22)19-20-14(3)21-25-19/h9-10,17H,5-8,11H2,1-4H3
• InChIKey: KVCFGEKZVUZXOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dimethyl-4-{[2-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methyl}phenyl acetate
• IUPAC传统名: 2,6-dimethyl-4-{[2-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methyl}phenyl acetate
• 别名: 2,6-dimethyl-4-{[2-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methyl}phenyl acetate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.172742
• LogD (pH = 7.4): 3.5332336
• Log P: 3.676898
• 摩尔折射率: 96.8829 cm^3
• 极化性: 36.603397 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

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.9
• LOG S: -3.17
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 5