1-{1-[2-hydroxy-3-(piperazin-1-yl)propyl]-2,4-dimethyl-1H-pyrrol-3-yl}ethan-1-one

• ChemBase编号: 17295
• 分子式: C15H25N3O2
• 平均质量: 279.3779
• 单一同位素质量: 279.19467706
• SMILES: n1(c(c(c(c1)C)C(=O)C)C)CC(CN1CCNCC1)O
• Canonical SMILES: OC(Cn1cc(c(c1C)C(=O)C)C)CN1CCNCC1
• InChI: InChI=1S/C15H25N3O2/c1-11-8-18(12(2)15(11)13(3)19)10-14(20)9-17-6-4-16-5-7-17/h8,14,16,20H,4-7,9-10H2,1-3H3
• InChIKey: XMPPMSGGOHTOEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[2-hydroxy-3-(piperazin-1-yl)propyl]-2,4-dimethyl-1H-pyrrol-3-yl}ethan-1-one
• IUPAC传统名: 1-{1-[2-hydroxy-3-(piperazin-1-yl)propyl]-2,4-dimethylpyrrol-3-yl}ethanone
• 别名: 1-[1-(2-Hydroxy-3-piperazin-1-yl-propyl)-2,4-dimethyl-1H-pyrrol-3-yl]-ethanone

登记号

• MDL号: MFCD07186459
• PubChem SID: 160980602
• PubChem CID: 6489061

理论计算性质

• Acid pKa: 14.415167
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.7501721
• LogD (pH = 7.4): -1.4265928
• Log P: 0.39981744
• 摩尔折射率: 81.0442 cm^3
• 极化性: 31.05721 Å^3
• 极化表面积: 57.5 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