2-(2,6-difluorophenyl)-N-[(1-methylpiperidin-3-yl)methyl]-N-(2-phenylethyl)acetamide

• ChemBase编号: 553474
• 分子式: C23H28F2N2O
• 平均质量: 386.4780264
• 单一同位素质量: 386.21696997
• SMILES: c1(CC(=O)N(CC2CN(CCC2)C)CCc2ccccc2)c(F)cccc1F
• Canonical SMILES: CN1CCCC(C1)CN(C(=O)Cc1c(F)cccc1F)CCc1ccccc1
• InChI: InChI=1S/C23H28F2N2O/c1-26-13-6-9-19(16-26)17-27(14-12-18-7-3-2-4-8-18)23(28)15-20-21(24)10-5-11-22(20)25/h2-5,7-8,10-11,19H,6,9,12-17H2,1H3
• InChIKey: RJSVRUBFPZVFJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,6-difluorophenyl)-N-[(1-methylpiperidin-3-yl)methyl]-N-(2-phenylethyl)acetamide
• IUPAC传统名: 2-(2,6-difluorophenyl)-N-[(1-methylpiperidin-3-yl)methyl]-N-(2-phenylethyl)acetamide
• 别名: 2-(2,6-difluorophenyl)-N-[(1-methyl-3-piperidinyl)methyl]-N-(2-phenylethyl)acetamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.9735534
• LogD (pH = 7.4): 2.6385183
• Log P: 4.0789056
• 摩尔折射率: 108.9519 cm^3
• 极化性: 41.487156 Å^3
• 极化表面积: 23.55 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: 2
• 质子供体: 0
• Log P: 4.8
• LOG S: -4.28
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 7