N-[2-(4-methoxyphenyl)ethyl]-N-[(1-methylpiperidin-4-yl)methyl]-2-(2,4,6-trifluorophenyl)acetamide

• ChemBase编号: 408541
• 分子式: C24H29F3N2O2
• 平均质量: 434.4944696
• 单一同位素质量: 434.21811284
• SMILES: c1(CC(=O)N(CC2CCN(CC2)C)CCc2ccc(cc2)OC)c(cc(cc1F)F)F
• Canonical SMILES: COc1ccc(cc1)CCN(C(=O)Cc1c(F)cc(cc1F)F)CC1CCN(CC1)C
• InChI: InChI=1S/C24H29F3N2O2/c1-28-10-7-18(8-11-28)16-29(12-9-17-3-5-20(31-2)6-4-17)24(30)15-21-22(26)13-19(25)14-23(21)27/h3-6,13-14,18H,7-12,15-16H2,1-2H3
• InChIKey: DZXSYOWYAWAVNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-methoxyphenyl)ethyl]-N-[(1-methylpiperidin-4-yl)methyl]-2-(2,4,6-trifluorophenyl)acetamide
• IUPAC传统名: N-[2-(4-methoxyphenyl)ethyl]-N-[(1-methylpiperidin-4-yl)methyl]-2-(2,4,6-trifluorophenyl)acetamide
• 别名: N-[2-(4-methoxyphenyl)ethyl]-N-[(1-methyl-4-piperidinyl)methyl]-2-(2,4,6-trifluorophenyl)acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.8455543
• LogD (pH = 7.4): 2.4601018
• Log P: 4.0223794
• 摩尔折射率: 115.7303 cm^3
• 极化性: 43.72511 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.92
• LOG S: -4.3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 7