tert-butyl N-{[1-(piperidin-4-yl)piperidin-3-yl]methyl}carbamate

• ChemBase编号: 15765
• 分子式: C16H31N3O2
• 平均质量: 297.43624
• 单一同位素质量: 297.24162725
• SMILES: N1(CC(CCC1)CNC(=O)OC(C)(C)C)C1CCNCC1
• Canonical SMILES: O=C(OC(C)(C)C)NCC1CCCN(C1)C1CCNCC1
• InChI: InChI=1S/C16H31N3O2/c1-16(2,3)21-15(20)18-11-13-5-4-10-19(12-13)14-6-8-17-9-7-14/h13-14,17H,4-12H2,1-3H3,(H,18,20)
• InChIKey: DUNDIGFYPOUEEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl N-{[1-(piperidin-4-yl)piperidin-3-yl]methyl}carbamate
• IUPAC传统名: tert-butyl N-{[1-(piperidin-4-yl)piperidin-3-yl]methyl}carbamate
• 别名: tert-Butyl (1,4'-bipiperidin-3-ylmethyl)-carbamate; 4-(3-Methylaminopiperidin-1-yl, 3-BOC protected)piperidine

登记号

• MDL号: MFCD06800383
• PubChem SID: 160979072
• PubChem CID: 23004740

理论计算性质

• Acid pKa: 15.87165
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -4.517246
• LogD (pH = 7.4): -2.312222
• Log P: 1.0393603
• 摩尔折射率: 85.1185 cm^3
• 极化性: 33.694153 Å^3
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false