3-{4-[(tert-butoxy)carbonyl]-3-[(1H-indol-3-yl)methyl]piperazin-1-yl}propanoic acid

• ChemBase编号: 815313
• 分子式: C21H29N3O4
• 平均质量: 387.47266
• 单一同位素质量: 387.21580642
• SMILES: C(=O)(CCN1CC(N(CC1)C(=O)OC(C)(C)C)Cc1c[nH]c2c1cccc2)O
• Canonical SMILES: OC(=O)CCN1CCN(C(C1)Cc1c[nH]c2c1cccc2)C(=O)OC(C)(C)C
• InChI: InChI=1S/C21H29N3O4/c1-21(2,3)28-20(27)24-11-10-23(9-8-19(25)26)14-16(24)12-15-13-22-18-7-5-4-6-17(15)18/h4-7,13,16,22H,8-12,14H2,1-3H3,(H,25,26)
• InChIKey: SANBAMOTJSLQSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{4-[(tert-butoxy)carbonyl]-3-[(1H-indol-3-yl)methyl]piperazin-1-yl}propanoic acid
• IUPAC传统名: 3-[4-(tert-butoxycarbonyl)-3-(1H-indol-3-ylmethyl)piperazin-1-yl]propanoic acid
• 别名: 3-(3-((1H-indol-3-yl)methyl)-4-(tert-butoxycarbonyl)piperazin-1-yl)propanoic acid

登记号

• CAS号: 1060814-22-3

理论计算性质

• Acid pKa: 3.386078
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.12635256
• LogD (pH = 7.4): -0.004336592
• Log P: 0.12371261
• 摩尔折射率: 106.6469 cm^3
• 极化性: 42.67566 Å^3
• 极化表面积: 85.87 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%