2-acetamido-N-methyl-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-4-yl)methyl]acetamide

• ChemBase编号: 481932
• 分子式: C20H28F3N3O2
• 平均质量: 399.4504296
• 单一同位素质量: 399.21336181
• SMILES: C(c1cc(CCN2CCC(CN(C(=O)CNC(=O)C)C)CC2)ccc1)(F)(F)F
• Canonical SMILES: CC(=O)NCC(=O)N(CC1CCN(CC1)CCc1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C20H28F3N3O2/c1-15(27)24-13-19(28)25(2)14-17-7-10-26(11-8-17)9-6-16-4-3-5-18(12-16)20(21,22)23/h3-5,12,17H,6-11,13-14H2,1-2H3,(H,24,27)
• InChIKey: JBPBBYOXIQFEGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-acetamido-N-methyl-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-4-yl)methyl]acetamide
• IUPAC传统名: 2-acetamido-N-methyl-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-4-yl)methyl]acetamide
• 别名: N~2~-acetyl-N~1~-methyl-N~1~-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}-4-piperidinyl)methyl]glycinamide

理论计算性质

JChem

• 摩尔折射率: 102.6732 cm^3
• 极化性: 38.46118 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 13.358184
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.4836425
• LogD (pH = 7.4): 0.13337982
• Log P: 1.6901703

Provided by Chembridge

• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 3
• 质子供体: 1
• Log P: 2.27
• LOG S: -3.25