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

• ChemBase编号: 708677
• 分子式: C21H25F3N4O2
• 平均质量: 422.4440096
• 单一同位素质量: 422.19296072
• SMILES: c1(C(=O)N2CC(N3CCN(c4cc(C(F)(F)F)ccc4)CC3)CCC2)noc(c1)C
• Canonical SMILES: Cc1onc(c1)C(=O)N1CCCC(C1)N1CCN(CC1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C21H25F3N4O2/c1-15-12-19(25-30-15)20(29)28-7-3-6-18(14-28)27-10-8-26(9-11-27)17-5-2-4-16(13-17)21(22,23)24/h2,4-5,12-13,18H,3,6-11,14H2,1H3
• InChIKey: RJXXQAMZVYTJSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(5-methyl-1,2-oxazole-3-carbonyl)piperidin-3-yl]-4-[3-(trifluoromethyl)phenyl]piperazine
• IUPAC传统名: 1-[1-(5-methyl-1,2-oxazole-3-carbonyl)piperidin-3-yl]-4-[3-(trifluoromethyl)phenyl]piperazine
• 别名: 1-{1-[(5-methyl-3-isoxazolyl)carbonyl]-3-piperidinyl}-4-[3-(trifluoromethyl)phenyl]piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.578719
• LogD (pH = 7.4): 3.092212
• Log P: 3.3214927
• 摩尔折射率: 108.9021 cm^3
• 极化性: 39.420856 Å^3
• 极化表面积: 52.82 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: 4
• 质子供体: 0
• Log P: 2.62
• LOG S: -4.57
• 极化表面积: 52.82 Å^2
• 可自由旋转的化学键: 3