1-{3,5-dimethyl-4-[4-(2-phenoxyethyl)piperazine-1-carbonyl]-1H-pyrrol-2-yl}ethan-1-one

• ChemBase编号: 409371
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: c1(c(c([nH]c1C)C(=O)C)C)C(=O)N1CCN(CC1)CCOc1ccccc1
• Canonical SMILES: Cc1[nH]c(c(c1C(=O)N1CCN(CC1)CCOc1ccccc1)C)C(=O)C
• InChI: InChI=1S/C21H27N3O3/c1-15-19(16(2)22-20(15)17(3)25)21(26)24-11-9-23(10-12-24)13-14-27-18-7-5-4-6-8-18/h4-8,22H,9-14H2,1-3H3
• InChIKey: YQQUBYLRDCIBDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3,5-dimethyl-4-[4-(2-phenoxyethyl)piperazine-1-carbonyl]-1H-pyrrol-2-yl}ethan-1-one
• IUPAC传统名: 1-{3,5-dimethyl-4-[4-(2-phenoxyethyl)piperazine-1-carbonyl]-1H-pyrrol-2-yl}ethanone
• 别名: 1-(3,5-dimethyl-4-{[4-(2-phenoxyethyl)-1-piperazinyl]carbonyl}-1H-pyrrol-2-yl)ethanone

理论计算性质

JChem

• Acid pKa: 12.466713
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4943318
• LogD (pH = 7.4): 2.0196843
• Log P: 2.032923
• 摩尔折射率: 106.7621 cm^3
• 极化性: 40.26119 Å^3
• 极化表面积: 65.64 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.02
• LOG S: -3.62
• 极化表面积: 65.64 Å^2
• 可自由旋转的化学键: 6