tert-butyl 2-[(piperidin-3-ylmethyl)carbamoyl]pyrrolidine-1-carboxylate

• ChemBase编号: 242857
• 分子式: C16H29N3O3
• 平均质量: 311.41976
• 单一同位素质量: 311.2208918
• SMILES: C(=O)(N1C(C(=O)NCC2CNCCC2)CCC1)OC(C)(C)C
• Canonical SMILES: O=C(C1CCCN1C(=O)OC(C)(C)C)NCC1CCCNC1
• InChI: InChI=1S/C16H29N3O3/c1-16(2,3)22-15(21)19-9-5-7-13(19)14(20)18-11-12-6-4-8-17-10-12/h12-13,17H,4-11H2,1-3H3,(H,18,20)
• InChIKey: GUSGLHDTRSXMKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl 2-[(piperidin-3-ylmethyl)carbamoyl]pyrrolidine-1-carboxylate
• IUPAC传统名: tert-butyl 2-[(piperidin-3-ylmethyl)carbamoyl]pyrrolidine-1-carboxylate
• 别名: tert-butyl 2-[(piperidin-3-ylmethyl)carbamoyl]pyrrolidine-1-carboxylate

登记号

• MDL号: MFCD22628353
• PubChem SID: 164298767
• PubChem CID: 71757097

理论计算性质

• Acid pKa: 15.647382
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.4792035
• LogD (pH = 7.4): -1.934539
• Log P: 0.74870074
• 摩尔折射率: 84.6539 cm^3
• 极化性: 33.397778 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 1.63

产品相关信息

• 纯度: 95%