1-(pyrrolidine-1-sulfonyl)-4-(thiophen-3-ylmethyl)piperazine

• ChemBase编号: 751411
• 分子式: C13H21N3O2S2
• 平均质量: 315.45474
• 单一同位素质量: 315.10751893
• SMILES: S(=O)(=O)(N1CCN(Cc2cscc2)CC1)N1CCCC1
• Canonical SMILES: O=S(=O)(N1CCCC1)N1CCN(CC1)Cc1ccsc1
• InChI: InChI=1S/C13H21N3O2S2/c17-20(18,15-4-1-2-5-15)16-8-6-14(7-9-16)11-13-3-10-19-12-13/h3,10,12H,1-2,4-9,11H2
• InChIKey: LXPAHYGISDKWBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(pyrrolidine-1-sulfonyl)-4-(thiophen-3-ylmethyl)piperazine
• IUPAC传统名: 1-(pyrrolidine-1-sulfonyl)-4-(thiophen-3-ylmethyl)piperazine
• 别名: 1-(pyrrolidin-1-ylsulfonyl)-4-(3-thienylmethyl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.04037893
• LogD (pH = 7.4): 0.6441848
• Log P: 0.6612325
• 摩尔折射率: 81.7379 cm^3
• 极化性: 32.488445 Å^3
• 极化表面积: 43.86 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: 3
• 质子供体: 0
• Log P: -0.13
• LOG S: -1.69
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 2