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

• ChemBase编号: 505175
• 分子式: C16H25N5OS
• 平均质量: 335.4676
• 单一同位素质量: 335.17798145
• SMILES: n1c(noc1C)CN1CCN(Cc2scc(c2)CN(C)C)CC1
• Canonical SMILES: CN(Cc1csc(c1)CN1CCN(CC1)Cc1noc(n1)C)C
• InChI: InChI=1S/C16H25N5OS/c1-13-17-16(18-22-13)11-21-6-4-20(5-7-21)10-15-8-14(12-23-15)9-19(2)3/h8,12H,4-7,9-11H2,1-3H3
• InChIKey: KASUTZUHZXUUOY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.7295592
• LogD (pH = 7.4): 0.5888066
• Log P: 1.8002642
• 摩尔折射率: 95.2635 cm^3
• 极化性: 35.872704 Å^3
• 极化表面积: 48.64 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: 6
• 质子供体: 0
• Log P: 0.39
• LOG S: -0.97
• 极化表面积: 48.64 Å^2
• 可自由旋转的化学键: 6