sulfamic acid [1-(2-methanesulfonamidoethyl)piperidin-4-yl]methyl 5-fluoro-2-methoxy-1H-indole-3-carboxylate

• ChemBase编号: 153132
• 分子式: C19H29FN4O8S2
• 平均质量: 524.5839632
• 单一同位素质量: 524.14108413
• SMILES: COc1c(c2cc(ccc2[nH]1)F)C(=O)OCC1CCN(CC1)CCNS(=O)(=O)C.NS(=O)(=O)O
• Canonical SMILES: NS(=O)(=O)O.COc1[nH]c2c(c1C(=O)OCC1CCN(CC1)CCNS(=O)(=O)C)cc(cc2)F
• InChI: InChI=1S/C19H26FN3O5S.H3NO3S/c1-27-18-17(15-11-14(20)3-4-16(15)22-18)19(24)28-12-13-5-8-23(9-6-13)10-7-21-29(2,25)26;1-5(2,3)4/h3-4,11,13,21-22H,5-10,12H2,1-2H3;(H3,1,2,3,4)
• InChIKey: VQJFDBXITIOGJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: sulfamic acid [1-(2-methanesulfonamidoethyl)piperidin-4-yl]methyl 5-fluoro-2-methoxy-1H-indole-3-carboxylate
• IUPAC传统名: sulfamic acid [1-(2-methanesulfonamidoethyl)piperidin-4-yl]methyl 5-fluoro-2-methoxy-1H-indole-3-carboxylate
• 别名: [1-[2-[(Methylsulfonyl)amino]ethyl]-4-piperidinyl]methyl 5-fluoro-2-methoxy-1H-indole-3-carboxylate; GR 125487 sulfamate salt

登记号

• MDL号: MFCD04039792
• PubChem SID: 162247272; 24278814
• PubChem CID: 6604955

理论计算性质

• Acid pKa: 9.701829
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.0815774
• LogD (pH = 7.4): 0.6368942
• Log P: 1.0602351
• 摩尔折射率: 106.3664 cm^3
• 极化性: 43.046032 Å^3
• 极化表面积: 100.73 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: H2O: soluble ~14 mg/mL at 60 °C
• 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
• 保存温度: 2-8°C

药理学性质

• 相关基因信息: human ... HTR4(3360)

产品相关信息

• 纯度: >98% (HPLC)
• Empirical Formula (Hill Notation): C19H26FN3O5S · SO3NH2

详细说明

Sigma Aldrich - G6043

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