N-[2-(dimethylamino)ethyl]-N-methyl-3-{[1-(4,4,4-trifluorobutan-2-yl)piperidin-4-yl]oxy}benzamide

• ChemBase编号: 829685
• 分子式: C21H32F3N3O2
• 平均质量: 415.4928896
• 单一同位素质量: 415.24466194
• SMILES: C(=O)(c1cc(OC2CCN(C(CC(F)(F)F)C)CC2)ccc1)N(CCN(C)C)C
• Canonical SMILES: CN(CCN(C(=O)c1cccc(c1)OC1CCN(CC1)C(CC(F)(F)F)C)C)C
• InChI: InChI=1S/C21H32F3N3O2/c1-16(15-21(22,23)24)27-10-8-18(9-11-27)29-19-7-5-6-17(14-19)20(28)26(4)13-12-25(2)3/h5-7,14,16,18H,8-13,15H2,1-4H3
• InChIKey: UOLHCBJQDWUQDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-N-methyl-3-{[1-(4,4,4-trifluorobutan-2-yl)piperidin-4-yl]oxy}benzamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-N-methyl-3-{[1-(4,4,4-trifluorobutan-2-yl)piperidin-4-yl]oxy}benzamide
• 别名: N-[2-(dimethylamino)ethyl]-N-methyl-3-{[1-(3,3,3-trifluoro-1-methylpropyl)-4-piperidinyl]oxy}benzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.8909278
• LogD (pH = 7.4): 0.6681912
• Log P: 2.4789991
• 摩尔折射率: 109.1839 cm^3
• 极化性: 41.127644 Å^3
• 极化表面积: 36.02 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: 2.33
• LOG S: -2.56
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 7