N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide

• ChemBase编号: 234875
• 分子式: C10H17F3N2O2
• 平均质量: 254.2493896
• 单一同位素质量: 254.12421245
• SMILES: C(=O)(N(CC(F)(F)F)CCO)C1CNCCC1
• Canonical SMILES: OCCN(C(=O)C1CCCNC1)CC(F)(F)F
• InChI: InChI=1S/C10H17F3N2O2/c11-10(12,13)7-15(4-5-16)9(17)8-2-1-3-14-6-8/h8,14,16H,1-7H2
• InChIKey: TZZACBLHBMUVFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide
• IUPAC传统名: N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide
• 别名: N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide

登记号

• MDL号: MFCD12839620
• PubChem SID: 164290785
• PubChem CID: 54874246

理论计算性质

• Acid pKa: 15.57372
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -3.2444522
• LogD (pH = 7.4): -2.226019
• Log P: -0.058456626
• 摩尔折射率: 56.2793 cm^3
• 极化性: 21.255322 Å^3
• 极化表面积: 52.57 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): 0.542

产品相关信息

• 纯度: 95%