1-[(6-ethoxy-2,3-dihydro-1H-inden-5-yl)methyl]-4-(1H-pyrrole-2-carbonyl)piperazine

• ChemBase编号: 649883
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: C(=O)(N1CCN(Cc2c(cc3c(c2)CCC3)OCC)CC1)c1[nH]ccc1
• Canonical SMILES: CCOc1cc2CCCc2cc1CN1CCN(CC1)C(=O)c1ccc[nH]1
• InChI: InChI=1S/C21H27N3O2/c1-2-26-20-14-17-6-3-5-16(17)13-18(20)15-23-9-11-24(12-10-23)21(25)19-7-4-8-22-19/h4,7-8,13-14,22H,2-3,5-6,9-12,15H2,1H3
• InChIKey: RZHFFCQOTKMEMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(6-ethoxy-2,3-dihydro-1H-inden-5-yl)methyl]-4-(1H-pyrrole-2-carbonyl)piperazine
• IUPAC传统名: 1-[(6-ethoxy-2,3-dihydro-1H-inden-5-yl)methyl]-4-(1H-pyrrole-2-carbonyl)piperazine
• 别名: 1-[(6-ethoxy-2,3-dihydro-1H-inden-5-yl)methyl]-4-(1H-pyrrol-2-ylcarbonyl)piperazine

理论计算性质

JChem

• Acid pKa: 13.757144
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.122429
• LogD (pH = 7.4): 3.010493
• Log P: 3.0495384
• 摩尔折射率: 104.3218 cm^3
• 极化性: 39.467243 Å^3
• 极化表面积: 48.57 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: 3
• 质子供体: 1
• Log P: 1.62
• LOG S: -3.16
• 极化表面积: 48.57 Å^2
• 可自由旋转的化学键: 5