tert-butyl 3-(aminomethyl)-4-(piperidin-1-yl)pyrrolidine-1-carboxylate

• ChemBase编号: 282508
• 分子式: C15H29N3O2
• 平均质量: 283.40966
• 单一同位素质量: 283.22597718
• SMILES: N1(C(=O)OC(C)(C)C)CC(C(C1)CN)N1CCCCC1
• Canonical SMILES: NCC1CN(CC1N1CCCCC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C15H29N3O2/c1-15(2,3)20-14(19)18-10-12(9-16)13(11-18)17-7-5-4-6-8-17/h12-13H,4-11,16H2,1-3H3
• InChIKey: YAAFBUZCEHDXRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl 3-(aminomethyl)-4-(piperidin-1-yl)pyrrolidine-1-carboxylate
• IUPAC传统名: tert-butyl 3-(aminomethyl)-4-(piperidin-1-yl)pyrrolidine-1-carboxylate
• 别名: tert-butyl 3-(aminomethyl)-4-piperidin-1-ylpyrrolidine-1-carboxylate

登记号

• MDL号: MFCD18089626
• PubChem SID: 180668039
• PubChem CID: 50986402

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -4.2014656
• LogD (pH = 7.4): -1.7474935
• Log P: 1.1043694
• 摩尔折射率: 80.058 cm^3
• 极化性: 31.853346 Å^3
• 极化表面积: 58.8 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 2.055

产品相关信息

• 纯度: 95%