2-{1-[(tert-butoxy)carbonyl]-4-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}piperidin-4-yl}acetic acid

• ChemBase编号: 83476
• 分子式: C27H32N2O6
• 平均质量: 480.55278
• 单一同位素质量: 480.22603675
• SMILES: N1(CCC(NC(=O)OCC2c3c(cccc3)c3c2cccc3)(CC1)CC(=O)O)C(=O)OC(C)(C)C
• Canonical SMILES: OC(=O)CC1(CCN(CC1)C(=O)OC(C)(C)C)NC(=O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C27H32N2O6/c1-26(2,3)35-25(33)29-14-12-27(13-15-29,16-23(30)31)28-24(32)34-17-22-20-10-6-4-8-18(20)19-9-5-7-11-21(19)22/h4-11,22H,12-17H2,1-3H3,(H,28,32)(H,30,31)
• InChIKey: CIAKCFDQHNKBSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(tert-butoxy)carbonyl]-4-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}piperidin-4-yl}acetic acid
• IUPAC传统名: [1-(tert-butoxycarbonyl)-4-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}piperidin-4-yl]acetic acid
• 别名: (4-Aminopiperidin-4-yl)acetic acid, N1-BOC N4-FMOC protected

登记号

• MDL号: MFCD08457839
• PubChem SID: 162070594
• PubChem CID: 17040090

理论计算性质

• Acid pKa: 3.9516547
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0083363
• LogD (pH = 7.4): 0.37814578
• Log P: 3.5642855
• 摩尔折射率: 129.8237 cm^3
• 极化性: 51.74785 Å^3
• 极化表面积: 105.17 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: Irritant