5-tert-butyl-N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-N-methyl-1,3,4-oxadiazol-2-amine

• ChemBase编号: 598579
• 分子式: C16H30N4O2
• 平均质量: 310.435
• 单一同位素质量: 310.23687622
• SMILES: c1(oc(nn1)C(C)(C)C)N(CC1CCN(CC1)CCOC)C
• Canonical SMILES: COCCN1CCC(CC1)CN(c1nnc(o1)C(C)(C)C)C
• InChI: InChI=1S/C16H30N4O2/c1-16(2,3)14-17-18-15(22-14)19(4)12-13-6-8-20(9-7-13)10-11-21-5/h13H,6-12H2,1-5H3
• InChIKey: ZEUSQQLKPZEBOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-tert-butyl-N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-N-methyl-1,3,4-oxadiazol-2-amine
• IUPAC传统名: 5-tert-butyl-N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-N-methyl-1,3,4-oxadiazol-2-amine
• 别名: 5-tert-butyl-N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-N-methyl-1,3,4-oxadiazol-2-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.0364486
• LogD (pH = 7.4): 0.6015329
• Log P: 2.1100118
• 摩尔折射率: 90.3412 cm^3
• 极化性: 33.77814 Å^3
• 极化表面积: 54.63 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.39
• LOG S: -2.46
• 极化表面积: 54.63 Å^2
• 可自由旋转的化学键: 7