N-ethyl-4,4,4-trifluoro-N-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}butanamide

• ChemBase编号: 397698
• 分子式: C18H32F3N3O
• 平均质量: 363.4613896
• 单一同位素质量: 363.24974732
• SMILES: N1(C2CCN(CC2)C)CCC(CN(C(=O)CCC(F)(F)F)CC)CC1
• Canonical SMILES: CCN(C(=O)CCC(F)(F)F)CC1CCN(CC1)C1CCN(CC1)C
• InChI: InChI=1S/C18H32F3N3O/c1-3-23(17(25)4-9-18(19,20)21)14-15-5-12-24(13-6-15)16-7-10-22(2)11-8-16/h15-16H,3-14H2,1-2H3
• InChIKey: DIIMVXFKWXSDHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-4,4,4-trifluoro-N-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}butanamide
• IUPAC传统名: N-ethyl-4,4,4-trifluoro-N-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}butanamide
• 别名: N-ethyl-4,4,4-trifluoro-N-[(1'-methyl-1,4'-bipiperidin-4-yl)methyl]butanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -3.4614155
• LogD (pH = 7.4): -1.1349754
• Log P: 1.6233509
• 摩尔折射率: 94.7393 cm^3
• 极化性: 35.881954 Å^3
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.5
• LOG S: -1.72
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 5