ethyl 4-(1-{[3-(trifluoromethyl)phenyl]methyl}piperidin-3-yl)piperazine-1-carboxylate

• ChemBase编号: 398601
• 分子式: C20H28F3N3O2
• 平均质量: 399.4504296
• 单一同位素质量: 399.21336181
• SMILES: C(c1cc(CN2CC(N3CCN(C(=O)OCC)CC3)CCC2)ccc1)(F)(F)F
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C1CCCN(C1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C20H28F3N3O2/c1-2-28-19(27)26-11-9-25(10-12-26)18-7-4-8-24(15-18)14-16-5-3-6-17(13-16)20(21,22)23/h3,5-6,13,18H,2,4,7-12,14-15H2,1H3
• InChIKey: UXKKVIFEJNWJAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(1-{[3-(trifluoromethyl)phenyl]methyl}piperidin-3-yl)piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-(1-{[3-(trifluoromethyl)phenyl]methyl}piperidin-3-yl)piperazine-1-carboxylate
• 别名: ethyl 4-{1-[3-(trifluoromethyl)benzyl]-3-piperidinyl}-1-piperazinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.71329755
• LogD (pH = 7.4): 2.503074
• Log P: 3.3268132
• 摩尔折射率: 102.4982 cm^3
• 极化性: 38.79553 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.61
• LOG S: -3.9
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 3