3-[4-(1-benzothiophen-3-ylmethyl)piperazin-1-yl]-1λ6-thiolane-1,1-dione

• ChemBase编号: 595733
• 分子式: C17H22N2O2S2
• 平均质量: 350.49878
• 单一同位素质量: 350.11226995
• SMILES: S1(=O)(=O)CC(N2CCN(Cc3csc4c3cccc4)CC2)CC1
• Canonical SMILES: O=S1(=O)CCC(C1)N1CCN(CC1)Cc1csc2c1cccc2
• InChI: InChI=1S/C17H22N2O2S2/c20-23(21)10-5-15(13-23)19-8-6-18(7-9-19)11-14-12-22-17-4-2-1-3-16(14)17/h1-4,12,15H,5-11,13H2
• InChIKey: LHERXFRMYLHGQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(1-benzothiophen-3-ylmethyl)piperazin-1-yl]-1λ^6-thiolane-1,1-dione
• IUPAC传统名: 3-[4-(1-benzothiophen-3-ylmethyl)piperazin-1-yl]-1λ^6-thiolane-1,1-dione
• 别名: 1-(1-benzothien-3-ylmethyl)-4-(1,1-dioxidotetrahydro-3-thienyl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.20400809
• LogD (pH = 7.4): 1.3407466
• Log P: 1.4178705
• 摩尔折射率: 94.5419 cm^3
• 极化性: 38.82983 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.97
• LOG S: -2.43
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3