N-[(1-ethylpiperidin-3-yl)methyl]-N-methyl-5-propyl-1,3,4-oxadiazol-2-amine

• ChemBase编号: 392028
• 分子式: C14H26N4O
• 平均质量: 266.38244
• 单一同位素质量: 266.21066147
• SMILES: c1(oc(nn1)CCC)N(CC1CN(CCC1)CC)C
• Canonical SMILES: CCCc1nnc(o1)N(CC1CCCN(C1)CC)C
• InChI: InChI=1S/C14H26N4O/c1-4-7-13-15-16-14(19-13)17(3)10-12-8-6-9-18(5-2)11-12/h12H,4-11H2,1-3H3
• InChIKey: IQSTUHSKYXTLBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethylpiperidin-3-yl)methyl]-N-methyl-5-propyl-1,3,4-oxadiazol-2-amine
• IUPAC传统名: N-[(1-ethylpiperidin-3-yl)methyl]-N-methyl-5-propyl-1,3,4-oxadiazol-2-amine
• 别名: N-[(1-ethylpiperidin-3-yl)methyl]-N-methyl-5-propyl-1,3,4-oxadiazol-2-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.2369584
• LogD (pH = 7.4): 0.40707487
• Log P: 1.9009202
• 摩尔折射率: 79.473 cm^3
• 极化性: 29.394718 Å^3
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.98
• LOG S: -1.83
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 6