[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl](methyl){[5-(piperidin-1-ylmethyl)thiophen-2-yl]methyl}amine

• ChemBase编号: 667931
• 分子式: C17H26N4OS
• 平均质量: 334.47954
• 单一同位素质量: 334.18273247
• SMILES: n1c(onc1CC)CN(Cc1sc(cc1)CN1CCCCC1)C
• Canonical SMILES: CCc1noc(n1)CN(Cc1ccc(s1)CN1CCCCC1)C
• InChI: InChI=1S/C17H26N4OS/c1-3-16-18-17(22-19-16)13-20(2)11-14-7-8-15(23-14)12-21-9-5-4-6-10-21/h7-8H,3-6,9-13H2,1-2H3
• InChIKey: HYHJLSJDLWWLPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3-ethyl-1,2,4-oxadiazol-5-yl)methyl](methyl){[5-(piperidin-1-ylmethyl)thiophen-2-yl]methyl}amine
• IUPAC传统名: [(3-ethyl-1,2,4-oxadiazol-5-yl)methyl](methyl){[5-(piperidin-1-ylmethyl)thiophen-2-yl]methyl}amine
• 别名: 1-(3-ethyl-1,2,4-oxadiazol-5-yl)-N-methyl-N-{[5-(piperidin-1-ylmethyl)-2-thienyl]methyl}methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.13406733
• LogD (pH = 7.4): 2.0601013
• Log P: 3.5908017
• 摩尔折射率: 95.7664 cm^3
• 极化性: 36.18426 Å^3
• 极化表面积: 45.4 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: 2.59
• LOG S: -2.84
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 7