N-methyl-2,2-bis[3-(1-methylpiperidin-4-yl)-1H-indol-5-yl]ethane-1-sulfonamide

• ChemBase编号: 162368
• 分子式: C31H41N5O2S
• 平均质量: 547.75454
• 单一同位素质量: 547.29809658
• SMILES: c1(C(c2ccc3c(c2)c(c[nH]3)C2CCN(CC2)C)CS(=O)(=O)NC)ccc2c(c1)c(c[nH]2)C1CCN(CC1)C
• Canonical SMILES: CNS(=O)(=O)CC(c1ccc2c(c1)c(c[nH]2)C1CCN(CC1)C)c1ccc2c(c1)c(c[nH]2)C1CCN(CC1)C
• InChI: InChI=1S/C31H41N5O2S/c1-32-39(37,38)20-29(23-4-6-30-25(16-23)27(18-33-30)21-8-12-35(2)13-9-21)24-5-7-31-26(17-24)28(19-34-31)22-10-14-36(3)15-11-22/h4-7,16-19,21-22,29,32-34H,8-15,20H2,1-3H3
• InChIKey: QETQBFGXLWUZIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2,2-bis[3-(1-methylpiperidin-4-yl)-1H-indol-5-yl]ethane-1-sulfonamide
• IUPAC传统名: N-methyl-2,2-bis[3-(1-methylpiperidin-4-yl)-1H-indol-5-yl]ethanesulfonamide
• 别名: 2,2-Bis-[3-(1-methylpiperidin-4-yl)-1H-indol-5-yl]ethanesulfonic Acid Methylamide

登记号

• PubChem SID: 162256503
• PubChem CID: 71314099

理论计算性质

• Acid pKa: 10.809706
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -3.036601
• LogD (pH = 7.4): -0.03541783
• Log P: 3.3467631
• 摩尔折射率: 160.626 cm^3
• 极化性: 64.7501 Å^3
• 极化表面积: 84.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

详细说明

Toronto Research Chemicals - B496500

Naratriptan (N378730) impurity.