N-[(2,6-difluoro-3-methylphenyl)methyl]-2-(1-methylpiperidin-2-yl)acetamide

• ChemBase编号: 461542
• 分子式: C16H22F2N2O
• 平均质量: 296.3554864
• 单一同位素质量: 296.17001977
• SMILES: c1(c(c(ccc1F)C)F)CNC(=O)CC1N(C)CCCC1
• Canonical SMILES: O=C(CC1CCCCN1C)NCc1c(F)ccc(c1F)C
• InChI: InChI=1S/C16H22F2N2O/c1-11-6-7-14(17)13(16(11)18)10-19-15(21)9-12-5-3-4-8-20(12)2/h6-7,12H,3-5,8-10H2,1-2H3,(H,19,21)
• InChIKey: MPRONOBXSSSBSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,6-difluoro-3-methylphenyl)methyl]-2-(1-methylpiperidin-2-yl)acetamide
• IUPAC传统名: N-[(2,6-difluoro-3-methylphenyl)methyl]-2-(1-methylpiperidin-2-yl)acetamide
• 别名: N-(2,6-difluoro-3-methylbenzyl)-2-(1-methylpiperidin-2-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.313369
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.5930092
• LogD (pH = 7.4): 0.788137
• Log P: 2.7553306
• 摩尔折射率: 79.3898 cm^3
• 极化性: 30.02239 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: 2.35
• LOG S: -3.37
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 4