ethyl 1-methyl-4-phenyl(3,3,5,5-2H4)piperidine-4-carboxylate

• ChemBase编号: 135747
• 分子式: C15H21NO2
• 平均质量: 247.33274
• 单一同位素质量: 247.15722892
• SMILES: C1CN(CCC1(c1ccccc1)C(=O)OCC)C
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)C)c1ccccc1
• InChI: InChI=1S/C15H21NO2/c1-3-18-14(17)15(9-11-16(2)12-10-15)13-7-5-4-6-8-13/h4-8H,3,9-12H2,1-2H3
• InChIKey: XADCESSVHJOZHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-methyl-4-phenyl(3,3,5,5-^2H₄)piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-methyl-4-phenyl(3,3,5,5-^2H₄)piperidine-4-carboxylate
• 别名: 哌替啶-(哌啶-3,3,5,5-d4) 溶液; 哌替啶-d4 溶液; Meperidine-(piperidine-3,3,5,5-d4) solution; Meperidine-d4 solution

登记号

• MDL号: MFCD00673291
• PubChem SID: 162230020
• PubChem CID: 45359019

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.14636338
• LogD (pH = 7.4): 1.627321
• Log P: 2.4558003
• 摩尔折射率: 72.4837 cm^3
• 极化性: 28.465502 Å^3
• 极化表面积: 29.54 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

• 质量偏移: M+4

安全信息

• 欧盟危险性物质标志: 易燃性(Flammable) (F); 有毒(Toxic) (T)
• 德国WGK号: -
• 危险公开号: 11-23/24/25-39/23/24/25
• 安全公开号: 16-36/37-45
• 毒品管制信息: regulated under CDSA - not available from Sigma-Aldrich Canada; USDEA Schedule II; Home Office Schedule 2; regulated under CDSA - not available from Sigma-Aldrich Canada
• 保存温度: -20°C

产品相关信息

• 浓度: 1 mg/mL in methanol; 100 μg/mL in methanol
• 级别: drug standard
• 同位素纯度: 98 atom % D
• Empirical Formula (Hill Notation): C12D4H17NO2

详细说明

Sigma Aldrich - 610615

包装
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.