{[1-(2-methoxyethyl)piperidin-4-yl]methyl}({[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl})methylamine

• ChemBase编号: 333563
• 分子式: C20H30N4O3
• 平均质量: 374.4772
• 单一同位素质量: 374.23179084
• SMILES: n1c(noc1CN(CC1CCN(CC1)CCOC)C)c1ccc(cc1)OC
• Canonical SMILES: COCCN1CCC(CC1)CN(Cc1onc(n1)c1ccc(cc1)OC)C
• InChI: InChI=1S/C20H30N4O3/c1-23(14-16-8-10-24(11-9-16)12-13-25-2)15-19-21-20(22-27-19)17-4-6-18(26-3)7-5-17/h4-7,16H,8-15H2,1-3H3
• InChIKey: YEIQTWMWLXJYBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1-(2-methoxyethyl)piperidin-4-yl]methyl}({[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl})methylamine
• IUPAC传统名: {[1-(2-methoxyethyl)piperidin-4-yl]methyl}({[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl})methylamine
• 别名: 1-[1-(2-methoxyethyl)-4-piperidinyl]-N-{[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -3.0773942
• LogD (pH = 7.4): 0.22470415
• Log P: 2.3946404
• 摩尔折射率: 117.7307 cm^3
• 极化性: 41.501343 Å^3
• 极化表面积: 63.86 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.19
• LOG S: -0.81
• 极化表面积: 63.86 Å^2
• 可自由旋转的化学键: 7