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

• ChemBase编号: 329737
• 分子式: C23H27NO3S
• 平均质量: 397.53038
• 单一同位素质量: 397.17116473
• SMILES: S1(=O)(=O)CC(CC(=O)N2CC(c3ccccc3)(c3ccccc3)CCC2)CC1
• Canonical SMILES: O=C(N1CCCC(C1)(c1ccccc1)c1ccccc1)CC1CCS(=O)(=O)C1
• InChI: InChI=1S/C23H27NO3S/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/h1-6,8-11,19H,7,12-18H2
• InChIKey: VQVDLYUHGBBQLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(3,3-diphenylpiperidin-1-yl)-2-oxoethyl]-1λ^6-thiolane-1,1-dione
• IUPAC传统名: 3-[2-(3,3-diphenylpiperidin-1-yl)-2-oxoethyl]-1λ^6-thiolane-1,1-dione
• 别名: 1-[(1,1-dioxidotetrahydro-3-thienyl)acetyl]-3,3-diphenylpiperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3998606
• LogD (pH = 7.4): 2.399861
• Log P: 2.399861
• 摩尔折射率: 121.9577 cm^3
• 极化性: 44.09884 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: 2.79
• LOG S: -4.67
• 极化表面积: 54.45 Å^2
• 可自由旋转的化学键: 4