N-[(2,3-dichlorophenyl)methyl]-2-(1-methylpiperidin-2-yl)acetamide

• ChemBase编号: 646243
• 分子式: C15H20Cl2N2O
• 平均质量: 315.2381
• 单一同位素质量: 314.09526863
• SMILES: C(C(=O)NCc1c(c(Cl)ccc1)Cl)C1N(C)CCCC1
• Canonical SMILES: O=C(CC1CCCCN1C)NCc1cccc(c1Cl)Cl
• InChI: InChI=1S/C15H20Cl2N2O/c1-19-8-3-2-6-12(19)9-14(20)18-10-11-5-4-7-13(16)15(11)17/h4-5,7,12H,2-3,6,8-10H2,1H3,(H,18,20)
• InChIKey: MUFMFMNLTPFJMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,3-dichlorophenyl)methyl]-2-(1-methylpiperidin-2-yl)acetamide
• IUPAC传统名: N-[(2,3-dichlorophenyl)methyl]-2-(1-methylpiperidin-2-yl)acetamide
• 别名: N-(2,3-dichlorobenzyl)-2-(1-methylpiperidin-2-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.195663
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.20189583
• LogD (pH = 7.4): 1.1356254
• Log P: 3.1645947
• 摩尔折射率: 83.5254 cm^3
• 极化性: 32.68403 Å^3
• 极化表面积: 32.34 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: 2
• 质子供体: 1
• Log P: 2.81
• LOG S: -3.9
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 4