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

• ChemBase编号: 560912
• 分子式: C16H15ClF3N3O2
• 平均质量: 373.7574096
• 单一同位素质量: 373.08048908
• SMILES: c1(C(=O)N2CCN(c3cc(C(F)(F)F)c(cc3)Cl)CC2)ncoc1C
• Canonical SMILES: Clc1ccc(cc1C(F)(F)F)N1CCN(CC1)C(=O)c1ncoc1C
• InChI: InChI=1S/C16H15ClF3N3O2/c1-10-14(21-9-25-10)15(24)23-6-4-22(5-7-23)11-2-3-13(17)12(8-11)16(18,19)20/h2-3,8-9H,4-7H2,1H3
• InChIKey: RWEFJTTYYJJHNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-chloro-3-(trifluoromethyl)phenyl]-4-(5-methyl-1,3-oxazole-4-carbonyl)piperazine
• IUPAC传统名: 1-[4-chloro-3-(trifluoromethyl)phenyl]-4-(5-methyl-1,3-oxazole-4-carbonyl)piperazine
• 别名: 1-[4-chloro-3-(trifluoromethyl)phenyl]-4-[(5-methyl-1,3-oxazol-4-yl)carbonyl]piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0185435
• LogD (pH = 7.4): 3.0186725
• Log P: 3.0186741
• 摩尔折射率: 87.744 cm^3
• 极化性: 31.503119 Å^3
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.19
• LOG S: -3.79
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 3