3-(1,2-oxazolidin-2-yl)-1-(3-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}piperidin-1-yl)propan-1-one

• ChemBase编号: 589852
• 分子式: C22H31F3N4O2
• 平均质量: 440.5023496
• 单一同位素质量: 440.23991091
• SMILES: N1(C(=O)CCN2OCCC2)CC(N2CCN(c3cc(C(F)(F)F)ccc3)CC2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)N1CCN(CC1)c1cccc(c1)C(F)(F)F)CCN1CCCO1
• InChI: InChI=1S/C22H31F3N4O2/c23-22(24,25)18-4-1-5-19(16-18)26-11-13-27(14-12-26)20-6-2-8-28(17-20)21(30)7-10-29-9-3-15-31-29/h1,4-5,16,20H,2-3,6-15,17H2
• InChIKey: RVBLTJPUUQGWFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1,2-oxazolidin-2-yl)-1-(3-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}piperidin-1-yl)propan-1-one
• IUPAC传统名: 3-(1,2-oxazolidin-2-yl)-1-(3-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}piperidin-1-yl)propan-1-one
• 别名: 1-{1-[3-(2-isoxazolidinyl)propanoyl]-3-piperidinyl}-4-[3-(trifluoromethyl)phenyl]piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.023814475
• LogD (pH = 7.4): 1.711036
• Log P: 2.1473722
• 摩尔折射率: 113.9889 cm^3
• 极化性: 42.904606 Å^3
• 极化表面积: 39.26 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: 3
• 质子供体: 0
• Log P: 4.37
• LOG S: -2.34
• 极化表面积: 39.26 Å^2
• 可自由旋转的化学键: 5