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

• ChemBase编号: 155084
• 分子式: C28H39N3O2
• 平均质量: 449.62816
• 单一同位素质量: 449.3042275
• SMILES: CCN(CC)C(=O)c1ccc(cc1)C(c1cccc(c1)OC)N1C[C@@H](N(C[C@H]1C)CC=C)C
• Canonical SMILES: C=CCN1C[C@@H](C)N(C[C@@H]1C)C(c1cccc(c1)OC)c1ccc(cc1)C(=O)N(CC)CC
• InChI: InChI=1S/C28H39N3O2/c1-7-17-30-19-22(5)31(20-21(30)4)27(25-11-10-12-26(18-25)33-6)23-13-15-24(16-14-23)28(32)29(8-2)9-3/h7,10-16,18,21-22,27H,1,8-9,17,19-20H2,2-6H3/t21-,22+,27?/m0/s1
• InChIKey: KQWVAUSXZDRQPZ-QNWUEUMSSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(2R,5S)-2,5-dimethyl-4-(prop-2-en-1-yl)piperazin-1-yl](3-methoxyphenyl)methyl}-N,N-diethylbenzamide
• IUPAC传统名: 4-{[(2R,5S)-2,5-dimethyl-4-(prop-2-en-1-yl)piperazin-1-yl](3-methoxyphenyl)methyl}-N,N-diethylbenzamide
• 别名: (+)-4-[(αR)-α-((2S,5R)-4-Allyl-2,5-dimethyl-1-piperazinyl)-3-methoxybenzyl]-N,N-diethylbenzamide; SNC80

登记号

• CAS号: 156727-74-1
• MDL号: MFCD00672673
• PubChem SID: 24278698; 162249222
• PubChem CID: 16219954

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1836271
• LogD (pH = 7.4): 3.9507227
• Log P: 4.9643393
• 摩尔折射率: 137.7661 cm^3
• 极化性: 53.162445 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO: soluble
• 外观: off-white solid

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

药理学性质

• 相关基因信息: human ... OPRD1(4985)mouse ... Oprd1(18386)rat ... Oprd1(24613), Oprm1(25601)

产品相关信息

• 纯度: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C28H39N3O2

详细说明

Sigma Aldrich - S2812

Biochem/physiol Actions
SNC80 is a δ opioid receptor agonist.