N-{1-[(4-iodophenyl)methyl]piperidin-4-yl}-N-methyl-3-(propan-2-yloxy)pyridin-2-amine; but-2-enedioic acid

• ChemBase编号: 153532
• 分子式: C25H32IN3O5
• 平均质量: 581.44315
• 单一同位素质量: 581.13866914
• SMILES: CC(C)Oc1cccnc1N(C)C1CCN(CC1)Cc1ccc(cc1)I.C(=C\C(=O)O)/C(=O)O
• Canonical SMILES: CC(Oc1cccnc1N(C1CCN(CC1)Cc1ccc(cc1)I)C)C.OC(=O)/C=C/C(=O)O
• InChI: InChI=1S/C21H28IN3O.C4H4O4/c1-16(2)26-20-5-4-12-23-21(20)24(3)19-10-13-25(14-11-19)15-17-6-8-18(22)9-7-17;5-3(6)1-2-4(7)8/h4-9,12,16,19H,10-11,13-15H2,1-3H3;1-2H,(H,5,6)(H,7,8)
• InChIKey: NIRRRTUKUHIOTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(4-iodophenyl)methyl]piperidin-4-yl}-N-methyl-3-(propan-2-yloxy)pyridin-2-amine; but-2-enedioic acid
• IUPAC传统名: N-{1-[(4-iodophenyl)methyl]piperidin-4-yl}-3-isopropoxy-N-methylpyridin-2-amine; butenedioic acid
• 别名: 1-[4-Iodobenzyl]-4-[[2-[3-isopropoxy]pyridyl]-methylamino]piperidine maleate salt; p-Iodo-U-101,958 maleate salt; RBI 257 maleate salt

登记号

• MDL号: MFCD01321055
• PubChem SID: 162247671; 24899345
• PubChem CID: 71311672

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.830619
• LogD (pH = 7.4): 4.624586
• Log P: 4.75401
• 摩尔折射率: 117.7 cm^3
• 极化性: 45.017597 Å^3
• 极化表面积: 28.6 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: 0.1 M HCl: soluble7 mg/mL; DMSO: soluble9 mg/mL; ethanol: soluble1 mg/mL; H2O: soluble0.2 mg/mL
• 外观: 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
• 保存温度: 2-8°C

产品相关信息

• Empirical Formula (Hill Notation): C21H28IN3O · C4H4O4

详细说明

Sigma Aldrich - R123

Biochem/physiol Actions
High affinity D4 dopamine receptor ligand.