4-[(R)-[(2S,5R)-2,5-dimethyl-4-(prop-2-en-1-yl)piperazin-1-yl](3-hydroxyphenyl)methyl]-N,N-diethylbenzamide dihydrobromide

• ChemBase编号: 155399
• 分子式: C27H39Br2N3O2
• 平均质量: 597.42546
• 单一同位素质量: 595.1409015
• SMILES: CCN(CC)C(=O)c1ccc(cc1)[C@H](c1cccc(c1)O)N1C[C@H](N(C[C@@H]1C)CC=C)C.Br.Br
• Canonical SMILES: C=CCN1C[C@H](C)N(C[C@H]1C)[C@@H](c1cccc(c1)O)c1ccc(cc1)C(=O)N(CC)CC.Br.Br
• InChI: InChI=1S/C27H37N3O2.2BrH/c1-6-16-29-18-21(5)30(19-20(29)4)26(24-10-9-11-25(31)17-24)22-12-14-23(15-13-22)27(32)28(7-2)8-3;;/h6,9-15,17,20-21,26,31H,1,7-8,16,18-19H2,2-5H3;2*1H/t20-,21+,26-;;/m1../s1
• InChIKey: ABMNQBWHHIYHEV-PKENUSFYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(R)-[(2S,5R)-2,5-dimethyl-4-(prop-2-en-1-yl)piperazin-1-yl](3-hydroxyphenyl)methyl]-N,N-diethylbenzamide dihydrobromide
• IUPAC传统名: 4-[(R)-[(2S,5R)-2,5-dimethyl-4-(prop-2-en-1-yl)piperazin-1-yl](3-hydroxyphenyl)methyl]-N,N-diethylbenzamide dihydrobromide
• 别名: (±)-[1(S*),2α,5β]-4-[[2,5-Dimethyl-4-(2-propenyl)-1-piperazinyl](3-hydroxyphenyl)methyl]-N,N-diethylbenzamide dihydrobromide; BW373U86 dihydrobromide

登记号

• MDL号: MFCD03453599
• PubChem SID: 24892108; 162249537
• PubChem CID: 16219058

理论计算性质

• Acid pKa: 9.427264
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1152246
• LogD (pH = 7.4): 3.8837516
• Log P: 4.5938044
• 摩尔折射率: 133.2838 cm^3
• 极化性: 51.243275 Å^3
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: H2O: soluble30 mg/mL
• 外观: powder

安全信息

• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• 保存温度: -20°C

产品相关信息

• 运输包装: dry ice
• Empirical Formula (Hill Notation): C27H37N3O2 · 2HBr

详细说明

Sigma Aldrich - B8930

Biochem/physiol Actions
Potent, non-peptide δ-opioid receptor agonist.