N-(3-{[4-(hydroxymethyl)-4-(2-phenylethyl)piperidin-1-yl]sulfonyl}phenyl)acetamide

• ChemBase编号: 634269
• 分子式: C22H28N2O4S
• 平均质量: 416.53372
• 单一同位素质量: 416.17697839
• SMILES: S(=O)(=O)(N1CCC(CC1)(CCc1ccccc1)CO)c1cc(NC(=O)C)ccc1
• Canonical SMILES: OCC1(CCN(CC1)S(=O)(=O)c1cccc(c1)NC(=O)C)CCc1ccccc1
• InChI: InChI=1S/C22H28N2O4S/c1-18(26)23-20-8-5-9-21(16-20)29(27,28)24-14-12-22(17-25,13-15-24)11-10-19-6-3-2-4-7-19/h2-9,16,25H,10-15,17H2,1H3,(H,23,26)
• InChIKey: LTDFSQPUSMVTGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-{[4-(hydroxymethyl)-4-(2-phenylethyl)piperidin-1-yl]sulfonyl}phenyl)acetamide
• IUPAC传统名: N-{3-[4-(hydroxymethyl)-4-(2-phenylethyl)piperidin-1-ylsulfonyl]phenyl}acetamide
• 别名: N-(3-{[4-(hydroxymethyl)-4-(2-phenylethyl)-1-piperidinyl]sulfonyl}phenyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.762515
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.4439416
• LogD (pH = 7.4): 2.4439414
• Log P: 2.4439416
• 摩尔折射率: 115.1097 cm^3
• 极化性: 44.62664 Å^3
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.01
• LOG S: -4.96
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 6