N-(1-{1-[2-(2-chlorophenoxy)acetyl]piperidin-4-yl}-2-(4-fluorophenyl)ethyl)-2-(dimethylamino)-N-methylacetamide

• ChemBase编号: 728476
• 分子式: C26H33ClFN3O3
• 平均质量: 490.0099232
• 单一同位素质量: 489.21944783
• SMILES: C(=O)(N(C(C1CCN(C(=O)COc2c(Cl)cccc2)CC1)Cc1ccc(F)cc1)C)CN(C)C
• Canonical SMILES: CN(CC(=O)N(C(C1CCN(CC1)C(=O)COc1ccccc1Cl)Cc1ccc(cc1)F)C)C
• InChI: InChI=1S/C26H33ClFN3O3/c1-29(2)17-25(32)30(3)23(16-19-8-10-21(28)11-9-19)20-12-14-31(15-13-20)26(33)18-34-24-7-5-4-6-22(24)27/h4-11,20,23H,12-18H2,1-3H3
• InChIKey: IZXJGGPRMHBUOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{1-[2-(2-chlorophenoxy)acetyl]piperidin-4-yl}-2-(4-fluorophenyl)ethyl)-2-(dimethylamino)-N-methylacetamide
• IUPAC传统名: N-(1-{1-[2-(2-chlorophenoxy)acetyl]piperidin-4-yl}-2-(4-fluorophenyl)ethyl)-2-(dimethylamino)-N-methylacetamide
• 别名: N~1~-[1-{1-[(2-chlorophenoxy)acetyl]-4-piperidinyl}-2-(4-fluorophenyl)ethyl]-N~1~,N~2~,N~2~-trimethylglycinamide

理论计算性质

JChem

• Acid pKa: 16.584059
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3690475
• LogD (pH = 7.4): 3.0059614
• Log P: 3.359415
• 摩尔折射率: 132.2497 cm^3
• 极化性: 51.15862 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.87
• LOG S: -2.18
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 8