1-(2-methanesulfonylethyl)-4-(1-methyl-5-phenyl-1H-pyrrole-2-carbonyl)piperazine

• ChemBase编号: 461804
• 分子式: C19H25N3O3S
• 平均质量: 375.4851
• 单一同位素质量: 375.16166268
• SMILES: c1(n(c(cc1)c1ccccc1)C)C(=O)N1CCN(CCS(=O)(=O)C)CC1
• Canonical SMILES: O=C(c1ccc(n1C)c1ccccc1)N1CCN(CC1)CCS(=O)(=O)C
• InChI: InChI=1S/C19H25N3O3S/c1-20-17(16-6-4-3-5-7-16)8-9-18(20)19(23)22-12-10-21(11-13-22)14-15-26(2,24)25/h3-9H,10-15H2,1-2H3
• InChIKey: DBKMSIIBZHOOBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methanesulfonylethyl)-4-(1-methyl-5-phenyl-1H-pyrrole-2-carbonyl)piperazine
• IUPAC传统名: 1-(2-methanesulfonylethyl)-4-(1-methyl-5-phenylpyrrole-2-carbonyl)piperazine
• 别名: 1-[(1-methyl-5-phenyl-1H-pyrrol-2-yl)carbonyl]-4-[2-(methylsulfonyl)ethyl]piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.48650467
• LogD (pH = 7.4): 0.5873877
• Log P: 0.58883816
• 摩尔折射率: 103.594 cm^3
• 极化性: 41.43073 Å^3
• 极化表面积: 62.62 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.01
• LOG S: -3.26
• 极化表面积: 62.62 Å^2
• 可自由旋转的化学键: 5