2-(4-methoxyphenyl)-N-({1-[2-(methylsulfanyl)acetyl]piperidin-3-yl}methyl)acetamide

• ChemBase编号: 363040
• 分子式: C18H26N2O3S
• 平均质量: 350.47564
• 单一同位素质量: 350.1664137
• SMILES: N1(C(=O)CSC)CC(CNC(=O)Cc2ccc(cc2)OC)CCC1
• Canonical SMILES: CSCC(=O)N1CCCC(C1)CNC(=O)Cc1ccc(cc1)OC
• InChI: InChI=1S/C18H26N2O3S/c1-23-16-7-5-14(6-8-16)10-17(21)19-11-15-4-3-9-20(12-15)18(22)13-24-2/h5-8,15H,3-4,9-13H2,1-2H3,(H,19,21)
• InChIKey: TXYCDDUOIAXUSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methoxyphenyl)-N-({1-[2-(methylsulfanyl)acetyl]piperidin-3-yl}methyl)acetamide
• IUPAC传统名: 2-(4-methoxyphenyl)-N-({1-[2-(methylsulfanyl)acetyl]piperidin-3-yl}methyl)acetamide
• 别名: 2-(4-methoxyphenyl)-N-({1-[(methylthio)acetyl]-3-piperidinyl}methyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.641647
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2394888
• LogD (pH = 7.4): 1.2394888
• Log P: 1.2394888
• 摩尔折射率: 97.4694 cm^3
• 极化性: 37.857117 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.91
• LOG S: -3.32
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5