1-(3-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}piperidin-1-yl)-2-(4-methyl-1,2,5-oxadiazol-3-yl)ethan-1-one

• ChemBase编号: 839094
• 分子式: C21H30N4O4
• 平均质量: 402.4873
• 单一同位素质量: 402.22670546
• SMILES: c1(CC(=O)N2CC(N(CCc3cc(c(cc3)OC)OC)C)CCC2)nonc1C
• Canonical SMILES: COc1cc(CCN(C2CCCN(C2)C(=O)Cc2nonc2C)C)ccc1OC
• InChI: InChI=1S/C21H30N4O4/c1-15-18(23-29-22-15)13-21(26)25-10-5-6-17(14-25)24(2)11-9-16-7-8-19(27-3)20(12-16)28-4/h7-8,12,17H,5-6,9-11,13-14H2,1-4H3
• InChIKey: OXEHDLNUYXSQKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}piperidin-1-yl)-2-(4-methyl-1,2,5-oxadiazol-3-yl)ethan-1-one
• IUPAC传统名: 1-(3-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}piperidin-1-yl)-2-(4-methyl-1,2,5-oxadiazol-3-yl)ethanone
• 别名: N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-[(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-3-piperidinamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.6086397
• LogD (pH = 7.4): 0.02815089
• Log P: 1.5394702
• 摩尔折射率: 111.0956 cm^3
• 极化性: 42.20961 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: 7
• 质子供体: 0
• Log P: 3.28
• LOG S: -1.51
• 极化表面积: 80.93 Å^2
• 可自由旋转的化学键: 6