2,2,2-trifluoroethyl 3-(morpholin-4-ylmethyl)piperidine-1-carboxylate

• ChemBase编号: 273799
• 分子式: C13H21F3N2O3
• 平均质量: 310.3126496
• 单一同位素质量: 310.1504272
• SMILES: N1(C(=O)OCC(F)(F)F)CC(CN2CCOCC2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)CN1CCOCC1)OCC(F)(F)F
• InChI: InChI=1S/C13H21F3N2O3/c14-13(15,16)10-21-12(19)18-3-1-2-11(9-18)8-17-4-6-20-7-5-17/h11H,1-10H2
• InChIKey: HCRMWWGTBNMZJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2,2-trifluoroethyl 3-(morpholin-4-ylmethyl)piperidine-1-carboxylate
• IUPAC传统名: 2,2,2-trifluoroethyl 3-(morpholin-4-ylmethyl)piperidine-1-carboxylate
• 别名: 2,2,2-trifluoroethyl 3-(morpholin-4-ylmethyl)piperidine-1-carboxylate

登记号

• MDL号: MFCD18785557
• PubChem SID: 164329709
• PubChem CID: 54592932

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.5084084
• LogD (pH = 7.4): 1.0425528
• Log P: 1.3019143
• 摩尔折射率: 70.5778 cm^3
• 极化性: 26.807045 Å^3
• 极化表面积: 42.01 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): 1.887

产品相关信息

• 纯度: 95%