N-(1,1-dioxo-2,3-dihydro-1λ6-thiophen-3-yl)-4-(piperidin-1-ylmethyl)benzamide

• ChemBase编号: 838392
• 分子式: C17H22N2O3S
• 平均质量: 334.43318
• 单一同位素质量: 334.13511357
• SMILES: S1(=O)(=O)CC(NC(=O)c2ccc(CN3CCCCC3)cc2)C=C1
• Canonical SMILES: O=C(c1ccc(cc1)CN1CCCCC1)NC1C=CS(=O)(=O)C1
• InChI: InChI=1S/C17H22N2O3S/c20-17(18-16-8-11-23(21,22)13-16)15-6-4-14(5-7-15)12-19-9-2-1-3-10-19/h4-8,11,16H,1-3,9-10,12-13H2,(H,18,20)
• InChIKey: LRWTYGNJLJZCHD-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)-4-(piperidin-1-ylmethyl)benzamide
• IUPAC传统名: N-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-4-(piperidin-1-ylmethyl)benzamide
• 别名: N-(1,1-dioxido-2,3-dihydro-3-thienyl)-4-(1-piperidinylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.884661
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.2380917
• LogD (pH = 7.4): -0.6209481
• Log P: 0.93557346
• 摩尔折射率: 91.1789 cm^3
• 极化性: 35.580235 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: 0.61
• LOG S: -2.16
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 4