4-[2-(3-methyl-4-nitrophenoxy)ethyl]piperidine hydrochloride

• ChemBase编号: 46711
• 分子式: C14H21ClN2O3
• 平均质量: 300.78114
• 单一同位素质量: 300.12407022
• SMILES: [N+](=O)(c1c(cc(cc1)OCCC1CCNCC1)C)[O-].Cl
• Canonical SMILES: [O-][N+](=O)c1ccc(cc1C)OCCC1CCNCC1.Cl
• InChI: InChI=1S/C14H20N2O3.ClH/c1-11-10-13(2-3-14(11)16(17)18)19-9-6-12-4-7-15-8-5-12;/h2-3,10,12,15H,4-9H2,1H3;1H
• InChIKey: OMEQQYRWWAIWOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(3-methyl-4-nitrophenoxy)ethyl]piperidine hydrochloride
• IUPAC传统名: 4-[2-(3-methyl-4-nitrophenoxy)ethyl]piperidine hydrochloride
• 别名: 4-[2-(3-Methyl-4-nitrophenoxy)ethyl]piperidine hydrochloride

登记号

• MDL号: MFCD13560598
• PubChem SID: 162051474
• PubChem CID: 56830424

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.49163175
• LogD (pH = 7.4): -0.03524178
• Log P: 2.739954
• 摩尔折射率: 74.5395 cm^3
• 极化性: 28.321692 Å^3
• 极化表面积: 67.08 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false