N-(2,3-dihydro-1H-inden-1-yl)-2-(4-ethylpiperazin-1-yl)-2,3-dihydro-1H-indene-2-carboxamide

• ChemBase编号: 864260
• 分子式: C25H31N3O
• 平均质量: 389.53314
• 单一同位素质量: 389.24671263
• SMILES: C1(C(=O)NC2c3c(CC2)cccc3)(N2CCN(CC2)CC)Cc2c(C1)cccc2
• Canonical SMILES: CCN1CCN(CC1)C1(Cc2c(C1)cccc2)C(=O)NC1CCc2c1cccc2
• InChI: InChI=1S/C25H31N3O/c1-2-27-13-15-28(16-14-27)25(17-20-8-3-4-9-21(20)18-25)24(29)26-23-12-11-19-7-5-6-10-22(19)23/h3-10,23H,2,11-18H2,1H3,(H,26,29)
• InChIKey: TTXDVGPKARZYGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1H-inden-1-yl)-2-(4-ethylpiperazin-1-yl)-2,3-dihydro-1H-indene-2-carboxamide
• IUPAC传统名: N-(2,3-dihydro-1H-inden-1-yl)-2-(4-ethylpiperazin-1-yl)-1,3-dihydroindene-2-carboxamide
• 别名: N-(2,3-dihydro-1H-inden-1-yl)-2-(4-ethyl-1-piperazinyl)-2-indanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.09643
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5768245
• LogD (pH = 7.4): 3.317687
• Log P: 3.8984482
• 摩尔折射率: 118.1709 cm^3
• 极化性: 45.96527 Å^3
• 极化表面积: 35.58 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: 3
• 质子供体: 1
• Log P: 3.03
• LOG S: -3.62
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 3