1-[1-(4-methyl-1,2,5-oxadiazole-3-carbonyl)piperidin-3-yl]-4-[3-(trifluoromethyl)phenyl]piperazine

• ChemBase编号: 449960
• 分子式: C20H24F3N5O2
• 平均质量: 423.4320696
• 单一同位素质量: 423.18820969
• SMILES: c1(C(=O)N2CC(N3CCN(c4cc(C(F)(F)F)ccc4)CC3)CCC2)nonc1C
• Canonical SMILES: O=C(c1nonc1C)N1CCCC(C1)N1CCN(CC1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C20H24F3N5O2/c1-14-18(25-30-24-14)19(29)28-7-3-6-17(13-28)27-10-8-26(9-11-27)16-5-2-4-15(12-16)20(21,22)23/h2,4-5,12,17H,3,6-11,13H2,1H3
• InChIKey: JMWXKBOOGMDHQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(4-methyl-1,2,5-oxadiazole-3-carbonyl)piperidin-3-yl]-4-[3-(trifluoromethyl)phenyl]piperazine
• IUPAC传统名: 1-[1-(4-methyl-1,2,5-oxadiazole-3-carbonyl)piperidin-3-yl]-4-[3-(trifluoromethyl)phenyl]piperazine
• 别名: 1-{1-[(4-methyl-1,2,5-oxadiazol-3-yl)carbonyl]-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): 0.8669152
• LogD (pH = 7.4): 2.2993813
• Log P: 2.4776013
• 摩尔折射率: 107.2725 cm^3
• 极化性: 38.61953 Å^3
• 极化表面积: 65.71 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.11
• LOG S: -3.73
• 极化表面积: 65.71 Å^2
• 可自由旋转的化学键: 3