[1-(2-methanesulfonamidoethyl)piperidin-4-yl]methyl 1-methyl-1H-indole-3-carboxylate

• ChemBase编号: 127608
• 分子式: C19H27N3O4S
• 平均质量: 393.50038
• 单一同位素质量: 393.17222736
• SMILES: c12ccccc1c(cn2C)C(=O)OCC1CCN(CC1)CCNS(=O)(=O)C
• Canonical SMILES: O=C(c1cn(c2c1cccc2)C)OCC1CCN(CC1)CCNS(=O)(=O)C
• InChI: InChI=1S/C19H27N3O4S/c1-21-13-17(16-5-3-4-6-18(16)21)19(23)26-14-15-7-10-22(11-8-15)12-9-20-27(2,24)25/h3-6,13,15,20H,7-12,14H2,1-2H3
• InChIKey: MOZPSIXKYJUTKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(2-methanesulfonamidoethyl)piperidin-4-yl]methyl 1-methyl-1H-indole-3-carboxylate
• IUPAC传统名: [1-(2-methanesulfonamidoethyl)piperidin-4-yl]methyl 1-methylindole-3-carboxylate
• 别名: 1-[2-[(Methylsulfonyl)-amino]ethyl]-4-piperidinyl]methyl 1-methyl-1H-indole-3-carboxylate; GR 113808; GR-113,808

登记号

• CAS号: 144625-51-4
• MDL号: MFCD00912901
• PubChem SID: 24278311; 162221926
• PubChem CID: 119376
• 维基百科标题: GR-113,808

理论计算性质

• Acid pKa: 11.348595
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.9321994
• LogD (pH = 7.4): 0.7881237
• Log P: 1.3034693
• 摩尔折射率: 105.3302 cm^3
• 极化性: 42.563324 Å^3
• 极化表面积: 80.64 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO: >20 mg/mL
• 外观: white to light pink 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

药理学性质

• 相关基因信息: human ... HTR4(3360)rat ... Htr3a(79246), Htr4(25324)

产品相关信息

• 纯度: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C19H27N3O4S

详细说明

Sigma Aldrich - G5918

Biochem/physiol Actions
GR 113808 is a 5-HT4 serotonin receptor antagonist.
Legal Information
Sold for research purposes under agreement from Glaxo-Smith-Kline