1-{[1-(2H3)methylpiperidin-2-yl](2H2)methyl}-1H-indole

• ChemBase编号: 174079
• 分子式: C15H20N2
• 平均质量: 228.3327
• 单一同位素质量: 228.16264865
• SMILES: c1ccc2c(c1)n(cc2)CC1CCCCN1C
• Canonical SMILES: CN1CCCCC1Cn1ccc2c1cccc2
• InChI: InChI=1S/C15H20N2/c1-16-10-5-4-7-14(16)12-17-11-9-13-6-2-3-8-15(13)17/h2-3,6,8-9,11,14H,4-5,7,10,12H2,1H3
• InChIKey: XVOUFWJFSTTZOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[1-(^2H₃)methylpiperidin-2-yl](^2H₂)methyl}-1H-indole
• IUPAC传统名: 1-{[1-(^2H₃)methylpiperidin-2-yl](^2H₂)methyl}indole
• 别名: 1-[(N-Methyl-2-piperidinyl)methyl]-1H-indole-d5; N-(N-Methylpiperidinyl)methylindole-d5

登记号

• PubChem SID: 164229989
• PubChem CID: 71750510

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): -0.17194816
• LogD (pH = 7.4): 1.0767035
• Log P: 3.2244616
• 摩尔折射率: 71.8725 cm^3
• 极化性: 29.340027 Å^3
• 极化表面积: 8.17 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Dichloromethane; Ethyl Acetate; Methanol
• 外观: Yellow Solid

安全信息

• 保存条件: Refrigerator

详细说明

Toronto Research Chemicals - M324862

Used in the preparation of CB1 cannabinoid receptor agonists and brain imaging agents.

参考文献

• Deng, H. et al; J. Med. Chem. 48, 6386 (2005)