1-(1,1-dioxo-1λ6-thiolan-3-yl)-N-[(2-methoxyphenyl)methyl]piperidine-4-carboxamide

• ChemBase编号: 538401
• 分子式: C18H26N2O4S
• 平均质量: 366.47504
• 单一同位素质量: 366.16132832
• SMILES: S1(=O)(=O)CC(N2CCC(C(=O)NCc3c(OC)cccc3)CC2)CC1
• Canonical SMILES: COc1ccccc1CNC(=O)C1CCN(CC1)C1CCS(=O)(=O)C1
• InChI: InChI=1S/C18H26N2O4S/c1-24-17-5-3-2-4-15(17)12-19-18(21)14-6-9-20(10-7-14)16-8-11-25(22,23)13-16/h2-5,14,16H,6-13H2,1H3,(H,19,21)
• InChIKey: YOMCRFACVDFHIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1,1-dioxo-1λ^6-thiolan-3-yl)-N-[(2-methoxyphenyl)methyl]piperidine-4-carboxamide
• IUPAC传统名: 1-(1,1-dioxo-1λ^6-thiolan-3-yl)-N-[(2-methoxyphenyl)methyl]piperidine-4-carboxamide
• 别名: 1-(1,1-dioxidotetrahydro-3-thienyl)-N-(2-methoxybenzyl)piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.168504
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.539154
• LogD (pH = 7.4): -0.13626216
• Log P: 0.026899029
• 摩尔折射率: 96.7157 cm^3
• 极化性: 38.573036 Å^3
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.14
• LOG S: -3.3
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 5