3-(2-{4-[(3-methylphenyl)sulfanyl]piperidin-1-yl}-2-oxoethyl)-2,3-dihydro-1λ6-thiophene-1,1-dione

• ChemBase编号: 628766
• 分子式: C18H23NO3S2
• 平均质量: 365.51012
• 单一同位素质量: 365.1119356
• SMILES: S1(=O)(=O)C=CC(C1)CC(=O)N1CCC(Sc2cc(ccc2)C)CC1
• Canonical SMILES: Cc1cccc(c1)SC1CCN(CC1)C(=O)CC1C=CS(=O)(=O)C1
• InChI: InChI=1S/C18H23NO3S2/c1-14-3-2-4-17(11-14)23-16-5-8-19(9-6-16)18(20)12-15-7-10-24(21,22)13-15/h2-4,7,10-11,15-16H,5-6,8-9,12-13H2,1H3
• InChIKey: WXQZTNGOKLYFSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-{4-[(3-methylphenyl)sulfanyl]piperidin-1-yl}-2-oxoethyl)-2,3-dihydro-1λ^6-thiophene-1,1-dione
• IUPAC传统名: 3-(2-{4-[(3-methylphenyl)sulfanyl]piperidin-1-yl}-2-oxoethyl)-2,3-dihydro-1λ^6-thiophene-1,1-dione
• 别名: 1-[(1,1-dioxido-2,3-dihydro-3-thienyl)acetyl]-4-[(3-methylphenyl)thio]piperidine

理论计算性质

JChem

• Acid pKa: 14.801194
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3703414
• LogD (pH = 7.4): 1.3703418
• Log P: 1.3703418
• 摩尔折射率: 99.7016 cm^3
• 极化性: 39.082047 Å^3
• 极化表面积: 54.45 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: 3
• 质子供体: 0
• Log P: 2.34
• LOG S: -3.86
• 极化表面积: 54.45 Å^2
• 可自由旋转的化学键: 4