4-{[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}thiomorpholine

• ChemBase编号: 547688
• 分子式: C14H22N2S2
• 平均质量: 282.46788
• 单一同位素质量: 282.12244071
• SMILES: c1(cc(sc1)CN1CCSCC1)CN1CCCC1
• Canonical SMILES: S1CCN(CC1)Cc1scc(c1)CN1CCCC1
• InChI: InChI=1S/C14H22N2S2/c1-2-4-15(3-1)10-13-9-14(18-12-13)11-16-5-7-17-8-6-16/h9,12H,1-8,10-11H2
• InChIKey: ZVIPDVCTGYHHPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}thiomorpholine
• IUPAC传统名: 4-{[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}thiomorpholine
• 别名: 4-{[4-(pyrrolidin-1-ylmethyl)-2-thienyl]methyl}thiomorpholine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -2.5357354
• LogD (pH = 7.4): 0.7476186
• Log P: 2.535877
• 摩尔折射率: 82.9344 cm^3
• 极化性: 32.04813 Å^3
• 极化表面积: 6.48 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 1.83
• LOG S: -1.81
• 极化表面积: 6.48 Å^2
• 可自由旋转的化学键: 4