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

• ChemBase编号: 756753
• 分子式: C24H31N3O
• 平均质量: 377.52244
• 单一同位素质量: 377.24671263
• SMILES: C1(N2CCN(CC2)CC)(Cc2c(C1)cccc2)C(=O)NCCc1ccccc1
• Canonical SMILES: CCN1CCN(CC1)C1(Cc2c(C1)cccc2)C(=O)NCCc1ccccc1
• InChI: InChI=1S/C24H31N3O/c1-2-26-14-16-27(17-15-26)24(18-21-10-6-7-11-22(21)19-24)23(28)25-13-12-20-8-4-3-5-9-20/h3-11H,2,12-19H2,1H3,(H,25,28)
• InChIKey: RUWQQDKTZGSWNU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.716373
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2947564
• LogD (pH = 7.4): 3.04093
• Log P: 3.6428852
• 摩尔折射率: 115.3451 cm^3
• 极化性: 44.862663 Å^3
• 极化表面积: 35.58 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: 1
• Log P: 2.83
• LOG S: -3.3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 5