3-[4-(2-methanesulfonylethyl)piperazine-1-carbonyl]-1,2-dimethyl-1H-indol-5-ol

• ChemBase编号: 610493
• 分子式: C18H25N3O4S
• 平均质量: 379.4738
• 单一同位素质量: 379.1565773
• SMILES: c1(c(n(c2c1cc(cc2)O)C)C)C(=O)N1CCN(CCS(=O)(=O)C)CC1
• Canonical SMILES: O=C(c1c2cc(O)ccc2n(c1C)C)N1CCN(CC1)CCS(=O)(=O)C
• InChI: InChI=1S/C18H25N3O4S/c1-13-17(15-12-14(22)4-5-16(15)19(13)2)18(23)21-8-6-20(7-9-21)10-11-26(3,24)25/h4-5,12,22H,6-11H2,1-3H3
• InChIKey: AOFXGQUSCSDLLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(2-methanesulfonylethyl)piperazine-1-carbonyl]-1,2-dimethyl-1H-indol-5-ol
• IUPAC传统名: 3-[4-(2-methanesulfonylethyl)piperazine-1-carbonyl]-1,2-dimethylindol-5-ol
• 别名: 1,2-dimethyl-3-({4-[2-(methylsulfonyl)ethyl]piperazin-1-yl}carbonyl)-1H-indol-5-ol

理论计算性质

JChem

• Acid pKa: 9.4996195
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.12733449
• LogD (pH = 7.4): 0.010926877
• Log P: 0.016484411
• 摩尔折射率: 102.1611 cm^3
• 极化性: 40.367695 Å^3
• 极化表面积: 82.85 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.47
• LOG S: -2.29
• 极化表面积: 82.85 Å^2
• 可自由旋转的化学键: 4