3-{2-[4-(5-chloropyridin-2-yl)piperazin-1-yl]-2-oxoethyl}-2,3-dihydro-1λ6-thiophene-1,1-dione

• ChemBase编号: 625335
• 分子式: C15H18ClN3O3S
• 平均质量: 355.83972
• 单一同位素质量: 355.07574013
• SMILES: S1(=O)(=O)C=CC(C1)CC(=O)N1CCN(c2ncc(cc2)Cl)CC1
• Canonical SMILES: Clc1ccc(nc1)N1CCN(CC1)C(=O)CC1C=CS(=O)(=O)C1
• InChI: InChI=1S/C15H18ClN3O3S/c16-13-1-2-14(17-10-13)18-4-6-19(7-5-18)15(20)9-12-3-8-23(21,22)11-12/h1-3,8,10,12H,4-7,9,11H2
• InChIKey: QPRYVPXEDUNRHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[4-(5-chloropyridin-2-yl)piperazin-1-yl]-2-oxoethyl}-2,3-dihydro-1λ^6-thiophene-1,1-dione
• IUPAC传统名: 3-{2-[4-(5-chloropyridin-2-yl)piperazin-1-yl]-2-oxoethyl}-2,3-dihydro-1λ^6-thiophene-1,1-dione
• 别名: 1-(5-chloro-2-pyridinyl)-4-[(1,1-dioxido-2,3-dihydro-3-thienyl)acetyl]piperazine

理论计算性质

JChem

• Acid pKa: 14.792899
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.31323436
• LogD (pH = 7.4): 0.34502444
• Log P: 0.34544626
• 摩尔折射率: 89.7921 cm^3
• 极化性: 34.632793 Å^3
• 极化表面积: 70.58 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: 0.38
• LOG S: -2.12
• 极化表面积: 70.58 Å^2
• 可自由旋转的化学键: 3