1-(1-ethyl-2,5-dimethyl-1H-pyrrole-3-carbonyl)-4-(2-phenoxyethyl)piperazine

• ChemBase编号: 443805
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: c1(c(n(c(c1)C)CC)C)C(=O)N1CCN(CC1)CCOc1ccccc1
• Canonical SMILES: CCn1c(C)cc(c1C)C(=O)N1CCN(CC1)CCOc1ccccc1
• InChI: InChI=1S/C21H29N3O2/c1-4-24-17(2)16-20(18(24)3)21(25)23-12-10-22(11-13-23)14-15-26-19-8-6-5-7-9-19/h5-9,16H,4,10-15H2,1-3H3
• InChIKey: GXQVDTGOTJSDNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-ethyl-2,5-dimethyl-1H-pyrrole-3-carbonyl)-4-(2-phenoxyethyl)piperazine
• IUPAC传统名: 1-(1-ethyl-2,5-dimethylpyrrole-3-carbonyl)-4-(2-phenoxyethyl)piperazine
• 别名: 1-[(1-ethyl-2,5-dimethyl-1H-pyrrol-3-yl)carbonyl]-4-(2-phenoxyethyl)piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6142768
• LogD (pH = 7.4): 2.7458513
• Log P: 2.8218982
• 摩尔折射率: 106.2356 cm^3
• 极化性: 40.120655 Å^3
• 极化表面积: 37.71 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: 3
• 质子供体: 0
• Log P: 2.61
• LOG S: -4.02
• 极化表面积: 37.71 Å^2
• 可自由旋转的化学键: 6