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

• ChemBase编号: 478847
• 分子式: C24H36F3N3O
• 平均质量: 439.5573496
• 单一同位素质量: 439.28104745
• SMILES: C(c1cc(CCN2CCC(CN(C(=O)CC3CCN(CC3)C)C)CC2)ccc1)(F)(F)F
• Canonical SMILES: CN1CCC(CC1)CC(=O)N(CC1CCN(CC1)CCc1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C24H36F3N3O/c1-28-11-6-20(7-12-28)17-23(31)29(2)18-21-9-14-30(15-10-21)13-8-19-4-3-5-22(16-19)24(25,26)27/h3-5,16,20-21H,6-15,17-18H2,1-2H3
• InChIKey: UFOZRXGRMMNVLP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.778955
• LogD (pH = 7.4): 0.5196004
• Log P: 3.4706807
• 摩尔折射率: 120.1711 cm^3
• 极化性: 45.306927 Å^3
• 极化表面积: 26.79 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: 3.36
• LOG S: -3.88
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 7