1-[1-(1-methylcyclooctyl)piperidin-4-yl]-2-(piperidin-3-yl)-1H-1,3-benzodiazole hydrate trihydrochloride

• ChemBase编号: 155023
• 分子式: C26H45Cl3N4O
• 平均质量: 536.0207
• 单一同位素质量: 534.26589512
• SMILES: CC1(CCCCCCC1)N1CCC(CC1)n1c2ccccc2nc1C1CCCNC1.O.Cl.Cl.Cl
• Canonical SMILES: CC1(CCCCCCC1)N1CCC(CC1)n1c(nc2c1cccc2)C1CCCNC1.O.Cl.Cl.Cl
• InChI: InChI=1S/C26H40N4.3ClH.H2O/c1-26(15-7-3-2-4-8-16-26)29-18-13-22(14-19-29)30-24-12-6-5-11-23(24)28-25(30)21-10-9-17-27-20-21;;;;/h5-6,11-12,21-22,27H,2-4,7-10,13-20H2,1H3;3*1H;1H2
• InChIKey: UQBVSGBDJOJHIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(1-methylcyclooctyl)piperidin-4-yl]-2-(piperidin-3-yl)-1H-1,3-benzodiazole hydrate trihydrochloride
• IUPAC传统名: 1-[1-(1-methylcyclooctyl)piperidin-4-yl]-2-(piperidin-3-yl)-1,3-benzodiazole hydrate trihydrochloride
• 别名: 1-[1-(1-Methylcyclooctyl)-4-piperidinyl]-2-[(3R)-3-piperidinyl]-1H-benzimidazole trihydrochloride hydrate; MCOPPB trihydrochloride hydrate

登记号

• CAS号: 1028969-49-4(freebase)
• PubChem SID: 162249161
• PubChem CID: 71312057

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.9504247
• LogD (pH = 7.4): -0.51542693
• Log P: 4.861521
• 摩尔折射率: 124.889 cm^3
• 极化性: 50.42628 Å^3
• 极化表面积: 33.09 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: H2O: ≥13 mg/mL
• 外观: white to tan powder

安全信息

• 德国WGK号: 3
• 保存温度: room temp

产品相关信息

• 纯度: >98% (HPLC)
• Empirical Formula (Hill Notation): C26H40N4 · 3 HCl · xH2O

详细说明

Sigma Aldrich - PZ0159

Legal Information
Sold for research purposes under agreement from Pfizer Inc.
Biochem/physiol Actions
MCOPPB trihydrochloride is a potent non-peptide nociceptin/orphanin FQ peptide (NOP)-receptor full agonist [or opioid-receptor-like-1 (ORL1) receptor agonist]. MCOPPB is the most potent novel non-peptide NOP full agonist in vitro and an orally potent anxiolytic in the mice. It inhibited signaling through the NOP receptor in the mouse brain, suggesting that it penetrated into the brain after it was orally administered. It did not affect locomotor activity or memory, nor did it contribute to ethanol-induced hypnosis.