N-[(1,1-dioxo-1λ6-thiolan-3-yl)methyl]-2-(piperidin-1-yl)-2,3-dihydro-1H-indene-2-carboxamide

• ChemBase编号: 792464
• 分子式: C20H28N2O3S
• 平均质量: 376.51292
• 单一同位素质量: 376.18206377
• SMILES: C1(C(=O)NCC2CS(=O)(=O)CC2)(N2CCCCC2)Cc2c(C1)cccc2
• Canonical SMILES: O=C(C1(Cc2c(C1)cccc2)N1CCCCC1)NCC1CCS(=O)(=O)C1
• InChI: InChI=1S/C20H28N2O3S/c23-19(21-14-16-8-11-26(24,25)15-16)20(22-9-4-1-5-10-22)12-17-6-2-3-7-18(17)13-20/h2-3,6-7,16H,1,4-5,8-15H2,(H,21,23)
• InChIKey: WQUYCQLGVFQGOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,1-dioxo-1λ^6-thiolan-3-yl)methyl]-2-(piperidin-1-yl)-2,3-dihydro-1H-indene-2-carboxamide
• IUPAC传统名: N-[(1,1-dioxo-1λ^6-thiolan-3-yl)methyl]-2-(piperidin-1-yl)-1,3-dihydroindene-2-carboxamide
• 别名: N-[(1,1-dioxidotetrahydro-3-thienyl)methyl]-2-(1-piperidinyl)-2-indanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.217492
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.20094639
• LogD (pH = 7.4): 1.0639651
• Log P: 1.1738216
• 摩尔折射率: 103.269 cm^3
• 极化性: 40.83233 Å^3
• 极化表面积: 66.48 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: 4
• 质子供体: 1
• Log P: 0.6
• LOG S: -3.05
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 4