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

• ChemBase编号: 547430
• 分子式: C16H24N4OS
• 平均质量: 320.45296
• 单一同位素质量: 320.16708241
• SMILES: c1(nnc(o1)C)CN(Cc1sc(cc1)CN1CCCCC1)C
• Canonical SMILES: CN(Cc1ccc(s1)CN1CCCCC1)Cc1nnc(o1)C
• InChI: InChI=1S/C16H24N4OS/c1-13-17-18-16(21-13)12-19(2)10-14-6-7-15(22-14)11-20-8-4-3-5-9-20/h6-7H,3-5,8-12H2,1-2H3
• InChIKey: BALFCXXIBIFZRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]{[5-(piperidin-1-ylmethyl)thiophen-2-yl]methyl}amine
• IUPAC传统名: methyl[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]{[5-(piperidin-1-ylmethyl)thiophen-2-yl]methyl}amine
• 别名: N-methyl-1-(5-methyl-1,3,4-oxadiazol-2-yl)-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): -2.0526958
• LogD (pH = 7.4): 0.1226443
• Log P: 1.6538703
• 摩尔折射率: 91.2653 cm^3
• 极化性: 34.346508 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: 5
• 质子供体: 0
• Log P: 2.06
• LOG S: -2.29
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 6