N-[2-(2,3-dichlorophenyl)ethyl]-2-(1-ethylpiperidin-4-yl)acetamide

• ChemBase编号: 540280
• 分子式: C17H24Cl2N2O
• 平均质量: 343.29126
• 单一同位素质量: 342.12656876
• SMILES: N1(CCC(CC(=O)NCCc2c(c(Cl)ccc2)Cl)CC1)CC
• Canonical SMILES: CCN1CCC(CC1)CC(=O)NCCc1cccc(c1Cl)Cl
• InChI: InChI=1S/C17H24Cl2N2O/c1-2-21-10-7-13(8-11-21)12-16(22)20-9-6-14-4-3-5-15(18)17(14)19/h3-5,13H,2,6-12H2,1H3,(H,20,22)
• InChIKey: LSPGFAXVLPNKNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2,3-dichlorophenyl)ethyl]-2-(1-ethylpiperidin-4-yl)acetamide
• IUPAC传统名: N-[2-(2,3-dichlorophenyl)ethyl]-2-(1-ethylpiperidin-4-yl)acetamide
• 别名: N-[2-(2,3-dichlorophenyl)ethyl]-2-(1-ethyl-4-piperidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.555846
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.22223921
• LogD (pH = 7.4): 1.7924944
• Log P: 3.4466467
• 摩尔折射率: 93.3898 cm^3
• 极化性: 36.358646 Å^3
• 极化表面积: 32.34 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: 2
• 质子供体: 1
• Log P: 3.59
• LOG S: -4.77
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 6