2-{4-[(tert-butoxy)carbonyl]piperazin-1-yl}-2-(3,4-dimethoxyphenyl)acetic acid

• ChemBase编号: 142550
• 分子式: C19H28N2O6
• 平均质量: 380.43542
• 单一同位素质量: 380.19473663
• SMILES: CC(C)(C)OC(=O)N1CCN(CC1)C(c1ccc(c(c1)OC)OC)C(=O)O
• Canonical SMILES: COc1cc(ccc1OC)C(N1CCN(CC1)C(=O)OC(C)(C)C)C(=O)O
• InChI: InChI=1S/C19H28N2O6/c1-19(2,3)27-18(24)21-10-8-20(9-11-21)16(17(22)23)13-6-7-14(25-4)15(12-13)26-5/h6-7,12,16H,8-11H2,1-5H3,(H,22,23)
• InChIKey: KYPLTDWTMVRRAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(tert-butoxy)carbonyl]piperazin-1-yl}-2-(3,4-dimethoxyphenyl)acetic acid
• IUPAC传统名: [4-(tert-butoxycarbonyl)piperazin-1-yl](3,4-dimethoxyphenyl)acetic acid
• 别名: 2-(4-Boc-哌嗪)-2-(3,4-二甲氧基苯基)乙酸; 2-(4-Boc-piperazino)-2-(3,4-dimethoxyphenyl)acetic acid

登记号

• MDL号: MFCD06659355
• PubChem SID: 162236778
• PubChem CID: 2762250

理论计算性质

• Acid pKa: 0.8814443
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.6059193
• LogD (pH = 7.4): -1.1208369
• Log P: -0.58724207
• 摩尔折射率: 99.1075 cm^3
• 极化性: 38.890556 Å^3
• 极化表面积: 88.54 Å^2
• 可自由旋转的化学键: 7
• 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: ≥97.0% (HPLC)
• 级别: purum
• Empirical Formula (Hill Notation): C19H28N2O6