3-[2-(3,3-diphenylpiperidin-1-yl)-2-oxoethyl]-2,3-dihydro-1λ6-thiophene-1,1-dione

• ChemBase编号: 731368
• 分子式: C23H25NO3S
• 平均质量: 395.5145
• 单一同位素质量: 395.15551467
• SMILES: S1(=O)(=O)C=CC(C1)CC(=O)N1CC(c2ccccc2)(c2ccccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)(c1ccccc1)c1ccccc1)CC1C=CS(=O)(=O)C1
• InChI: InChI=1S/C23H25NO3S/c25-22(16-19-12-15-28(26,27)17-19)24-14-7-13-23(18-24,20-8-3-1-4-9-20)21-10-5-2-6-11-21/h1-6,8-12,15,19H,7,13-14,16-18H2
• InChIKey: WLEJNPHHAVLHGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(3,3-diphenylpiperidin-1-yl)-2-oxoethyl]-2,3-dihydro-1λ^6-thiophene-1,1-dione
• IUPAC传统名: 3-[2-(3,3-diphenylpiperidin-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]-3,3-diphenylpiperidine

理论计算性质

JChem

• Acid pKa: 14.797404
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.487324
• LogD (pH = 7.4): 2.4873245
• Log P: 2.4873245
• 摩尔折射率: 121.9782 cm^3
• 极化性: 43.858276 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: 3.16
• LOG S: -4.47
• 极化表面积: 54.45 Å^2
• 可自由旋转的化学键: 4