3-{[(benzyloxy)carbonyl]amino}-3-{1-[(tert-butoxy)carbonyl]piperidin-4-yl}propanoic acid

• ChemBase编号: 813391
• 分子式: C21H30N2O6
• 平均质量: 406.4727
• 单一同位素质量: 406.21038669
• SMILES: C(=O)(CC(NC(=O)OCc1ccccc1)C1CCN(CC1)C(=O)OC(C)(C)C)O
• Canonical SMILES: OC(=O)CC(C1CCN(CC1)C(=O)OC(C)(C)C)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C21H30N2O6/c1-21(2,3)29-20(27)23-11-9-16(10-12-23)17(13-18(24)25)22-19(26)28-14-15-7-5-4-6-8-15/h4-8,16-17H,9-14H2,1-3H3,(H,22,26)(H,24,25)
• InChIKey: WBPQPMZAPYOHPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(benzyloxy)carbonyl]amino}-3-{1-[(tert-butoxy)carbonyl]piperidin-4-yl}propanoic acid
• IUPAC传统名: 3-{[(benzyloxy)carbonyl]amino}-3-[1-(tert-butoxycarbonyl)piperidin-4-yl]propanoic acid
• 别名: 3-[1-(TERT-BUTOXYCARBONYL)PIPERIDIN-4-YL]-3-[(BENZYLOXYCARBONYL)AMINO]PROPANOIC ACID

理论计算性质

• Acid pKa: 4.0305386
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.219282
• LogD (pH = 7.4): -0.4418254
• Log P: 2.6994672
• 摩尔折射率: 106.0225 cm^3
• 极化性: 41.598495 Å^3
• 极化表面积: 105.17 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%