N-(1,1-dioxo-2,3-dihydro-1λ6-thiophen-3-yl)-3-methoxy-4-[(1-methylpiperidin-4-yl)oxy]benzamide

• ChemBase编号: 637864
• 分子式: C18H24N2O5S
• 平均质量: 380.45856
• 单一同位素质量: 380.14059288
• SMILES: S1(=O)(=O)CC(NC(=O)c2cc(c(OC3CCN(CC3)C)cc2)OC)C=C1
• Canonical SMILES: COc1cc(ccc1OC1CCN(CC1)C)C(=O)NC1C=CS(=O)(=O)C1
• InChI: InChI=1S/C18H24N2O5S/c1-20-8-5-15(6-9-20)25-16-4-3-13(11-17(16)24-2)18(21)19-14-7-10-26(22,23)12-14/h3-4,7,10-11,14-15H,5-6,8-9,12H2,1-2H3,(H,19,21)
• InChIKey: HVFSAOGCZVDUCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-3-methoxy-4-[(1-methylpiperidin-4-yl)oxy]benzamide
• IUPAC传统名: N-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-3-methoxy-4-[(1-methylpiperidin-4-yl)oxy]benzamide
• 别名: N-(1,1-dioxido-2,3-dihydro-3-thienyl)-3-methoxy-4-[(1-methylpiperidin-4-yl)oxy]benzamide

理论计算性质

JChem

• Acid pKa: 14.708093
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.974855
• LogD (pH = 7.4): -1.2152998
• Log P: -0.14472584
• 摩尔折射率: 98.8717 cm^3
• 极化性: 38.822628 Å^3
• 极化表面积: 84.94 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: 6
• 质子供体: 1
• Log P: 0.16
• LOG S: -3.42
• 极化表面积: 84.94 Å^2
• 可自由旋转的化学键: 5