2-(4-methanesulfonylpiperazine-1-carbonyl)-5-methoxy-1-methyl-1H-indole

• ChemBase编号: 826016
• 分子式: C16H21N3O4S
• 平均质量: 351.42064
• 单一同位素质量: 351.12527717
• SMILES: c1(n(c2c(c1)cc(cc2)OC)C)C(=O)N1CCN(S(=O)(=O)C)CC1
• Canonical SMILES: COc1ccc2c(c1)cc(n2C)C(=O)N1CCN(CC1)S(=O)(=O)C
• InChI: InChI=1S/C16H21N3O4S/c1-17-14-5-4-13(23-2)10-12(14)11-15(17)16(20)18-6-8-19(9-7-18)24(3,21)22/h4-5,10-11H,6-9H2,1-3H3
• InChIKey: JNKHVXQZOBEYIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methanesulfonylpiperazine-1-carbonyl)-5-methoxy-1-methyl-1H-indole
• IUPAC传统名: 2-(4-methanesulfonylpiperazine-1-carbonyl)-5-methoxy-1-methylindole
• 别名: 5-methoxy-1-methyl-2-{[4-(methylsulfonyl)-1-piperazinyl]carbonyl}-1H-indole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.07494116
• LogD (pH = 7.4): -0.07494111
• Log P: -0.07494111
• 摩尔折射率: 91.176 cm^3
• 极化性: 36.459103 Å^3
• 极化表面积: 71.85 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.3
• LOG S: -2.82
• 极化表面积: 71.85 Å^2
• 可自由旋转的化学键: 2