N-({3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-N,2,2,6,6-pentamethylpiperidin-4-amine

• ChemBase编号: 338398
• 分子式: C22H34N4O3
• 平均质量: 402.53036
• 单一同位素质量: 402.26309097
• SMILES: n1c(onc1Cc1cc(c(cc1)OC)OC)CN(C1CC(NC(C1)(C)C)(C)C)C
• Canonical SMILES: COc1cc(ccc1OC)Cc1noc(n1)CN(C1CC(C)(C)NC(C1)(C)C)C
• InChI: InChI=1S/C22H34N4O3/c1-21(2)12-16(13-22(3,4)25-21)26(5)14-20-23-19(24-29-20)11-15-8-9-17(27-6)18(10-15)28-7/h8-10,16,25H,11-14H2,1-7H3
• InChIKey: ZFOXCKBEMZWIBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-N,2,2,6,6-pentamethylpiperidin-4-amine
• IUPAC传统名: N-({3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-N,2,2,6,6-pentamethylpiperidin-4-amine
• 别名: N-{[3-(3,4-dimethoxybenzyl)-1,2,4-oxadiazol-5-yl]methyl}-N,2,2,6,6-pentamethyl-4-piperidinamine

理论计算性质

JChem

• 极化性: 44.406498 Å^3
• 极化表面积: 72.65 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.4524485
• LogD (pH = 7.4): -0.41364443
• Log P: 2.5750299
• 摩尔折射率: 115.0869 cm^3

Provided by Chembridge

• 极化表面积: 72.65 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 7
• 质子供体: 1
• Log P: 2.74
• LOG S: -2.69