N-[(2,4-dichloro-6-methylphenyl)methyl]-2-(piperidin-4-yl)acetamide

• ChemBase编号: 670424
• 分子式: C15H20Cl2N2O
• 平均质量: 315.2381
• 单一同位素质量: 314.09526863
• SMILES: c1(c(cc(cc1C)Cl)Cl)CNC(=O)CC1CCNCC1
• Canonical SMILES: O=C(CC1CCNCC1)NCc1c(C)cc(cc1Cl)Cl
• InChI: InChI=1S/C15H20Cl2N2O/c1-10-6-12(16)8-14(17)13(10)9-19-15(20)7-11-2-4-18-5-3-11/h6,8,11,18H,2-5,7,9H2,1H3,(H,19,20)
• InChIKey: RTULUVTYNMBOOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,4-dichloro-6-methylphenyl)methyl]-2-(piperidin-4-yl)acetamide
• IUPAC传统名: N-[(2,4-dichloro-6-methylphenyl)methyl]-2-(piperidin-4-yl)acetamide
• 别名: N-(2,4-dichloro-6-methylbenzyl)-2-piperidin-4-ylacetamide

理论计算性质

JChem

• Acid pKa: 14.244861
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -0.28984392
• LogD (pH = 7.4): 0.3757401
• Log P: 2.931551
• 摩尔折射率: 83.6327 cm^3
• 极化性: 32.580826 Å^3
• 极化表面积: 41.13 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: 2
• Log P: 2.88
• LOG S: -3.96
• 极化表面积: 41.13 Å^2
• 可自由旋转的化学键: 4