2-{4-[(tert-butoxy)carbonyl]piperazin-1-yl}-2-[2-(trifluoromethyl)phenyl]acetic acid

• ChemBase编号: 142583
• 分子式: C18H23F3N2O4
• 平均质量: 388.3814296
• 单一同位素质量: 388.16099189
• SMILES: CC(C)(C)OC(=O)N1CCN(CC1)C(c1ccccc1C(F)(F)F)C(=O)O
• Canonical SMILES: O=C(N1CCN(CC1)C(c1ccccc1C(F)(F)F)C(=O)O)OC(C)(C)C
• InChI: InChI=1S/C18H23F3N2O4/c1-17(2,3)27-16(26)23-10-8-22(9-11-23)14(15(24)25)12-6-4-5-7-13(12)18(19,20)21/h4-7,14H,8-11H2,1-3H3,(H,24,25)
• InChIKey: IYIQZDBAVIZZOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(tert-butoxy)carbonyl]piperazin-1-yl}-2-[2-(trifluoromethyl)phenyl]acetic acid
• IUPAC传统名: [4-(tert-butoxycarbonyl)piperazin-1-yl][2-(trifluoromethyl)phenyl]acetic acid
• 别名: 2-(4-Boc-哌嗪基)-2-[2-(三氟甲基)苯基]乙酸; 2-(4-Boc-piperazino)-2-[2-(trifluoromethyl)phenyl]acetic acid

登记号

• MDL号: MFCD06659345
• PubChem SID: 24864257; 162236810
• PubChem CID: 2762233

理论计算性质

• Acid pKa: 1.2760816
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8187792
• LogD (pH = 7.4): 0.097473636
• Log P: 0.8550607
• 摩尔折射率: 92.1548 cm^3
• 极化性: 35.002686 Å^3
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

安全信息

• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

产品相关信息

• 纯度: ≥95.0% (HPLC)
• 级别: purum
• Empirical Formula (Hill Notation): C18H23F3N2O4