[(5-{[3-ethyl-4-(propan-2-yl)piperazin-1-yl]methyl}thiophen-3-yl)methyl]dimethylamine

• ChemBase编号: 708485
• 分子式: C17H31N3S
• 平均质量: 309.51314
• 单一同位素质量: 309.22386901
• SMILES: N1(C(CN(Cc2scc(c2)CN(C)C)CC1)CC)C(C)C
• Canonical SMILES: CCC1CN(CCN1C(C)C)Cc1scc(c1)CN(C)C
• InChI: InChI=1S/C17H31N3S/c1-6-16-11-19(7-8-20(16)14(2)3)12-17-9-15(13-21-17)10-18(4)5/h9,13-14,16H,6-8,10-12H2,1-5H3
• InChIKey: RYDFQPFWVPLKNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-{[3-ethyl-4-(propan-2-yl)piperazin-1-yl]methyl}thiophen-3-yl)methyl]dimethylamine
• IUPAC传统名: ({5-[(3-ethyl-4-isopropylpiperazin-1-yl)methyl]thiophen-3-yl}methyl)dimethylamine
• 别名: ({5-[(3-ethyl-4-isopropyl-1-piperazinyl)methyl]-3-thienyl}methyl)dimethylamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.4762006
• LogD (pH = 7.4): 0.91949123
• Log P: 3.3285208
• 摩尔折射率: 94.1936 cm^3
• 极化性: 36.78213 Å^3
• 极化表面积: 9.72 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: 3
• 质子供体: 0
• Log P: 2.26
• LOG S: -2.38
• 极化表面积: 9.72 Å^2
• 可自由旋转的化学键: 6