4-{[4-(thiophen-3-ylmethyl)piperazin-1-yl]sulfonyl}morpholine

• ChemBase编号: 510294
• 分子式: C13H21N3O3S2
• 平均质量: 331.45414
• 单一同位素质量: 331.10243355
• SMILES: S(=O)(=O)(N1CCN(Cc2cscc2)CC1)N1CCOCC1
• Canonical SMILES: O=S(=O)(N1CCOCC1)N1CCN(CC1)Cc1cscc1
• InChI: InChI=1S/C13H21N3O3S2/c17-21(18,16-6-8-19-9-7-16)15-4-2-14(3-5-15)11-13-1-10-20-12-13/h1,10,12H,2-9,11H2
• InChIKey: MJPNFZGCSUGJCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[4-(thiophen-3-ylmethyl)piperazin-1-yl]sulfonyl}morpholine
• IUPAC传统名: 4-[4-(thiophen-3-ylmethyl)piperazin-1-ylsulfonyl]morpholine
• 别名: 4-{[4-(3-thienylmethyl)piperazin-1-yl]sulfonyl}morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.5839185
• LogD (pH = 7.4): 0.019886892
• Log P: 0.036934543
• 摩尔折射率: 83.2714 cm^3
• 极化性: 33.215508 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -1.11
• LOG S: -0.97
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 2