ethyl 4-{[(4,5,5-trimethyl-2-phenyl-1,3,2-dioxaborolan-4-yl)methyl]carbamoyl}piperidine-3-carboxylate

• ChemBase编号: 811920
• 分子式: C21H31BN2O5
• 平均质量: 402.29224
• 单一同位素质量: 402.2326025
• SMILES: C(C1(C)OB(OC1(C)C)c1ccccc1)NC(=O)C1CCNCC1C(=O)OCC
• Canonical SMILES: CCOC(=O)C1CNCCC1C(=O)NCC1(C)OB(OC1(C)C)c1ccccc1
• InChI: InChI=1S/C21H31BN2O5/c1-5-27-19(26)17-13-23-12-11-16(17)18(25)24-14-21(4)20(2,3)28-22(29-21)15-9-7-6-8-10-15/h6-10,16-17,23H,5,11-14H2,1-4H3,(H,24,25)
• InChIKey: IDSLUGHZGVXXCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{[(4,5,5-trimethyl-2-phenyl-1,3,2-dioxaborolan-4-yl)methyl]carbamoyl}piperidine-3-carboxylate
• IUPAC传统名: ethyl 4-{[(4,5,5-trimethyl-2-phenyl-1,3,2-dioxaborolan-4-yl)methyl]carbamoyl}piperidine-3-carboxylate
• 别名: 4-(3-ETHOXYCARBONYLPIPERIDINE)CARBOXAMIDOPHENYLBORONIC ACID, PINACOL ESTER

登记号

• CAS号: 850411-14-2

理论计算性质

• Acid pKa: 15.371117
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.8291177
• LogD (pH = 7.4): 0.78435236
• Log P: 2.4576
• 摩尔折射率: 104.3933 cm^3
• 极化性: 43.35453 Å^3
• 极化表面积: 85.89 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%