2-(4-ethylpiperazin-1-yl)-N-[2-(3-methylpyridin-2-yl)ethyl]-2,3-dihydro-1H-indene-2-carboxamide

• ChemBase编号: 607210
• 分子式: C24H32N4O
• 平均质量: 392.53708
• 单一同位素质量: 392.25761166
• SMILES: C1(N2CCN(CC2)CC)(Cc2c(C1)cccc2)C(=O)NCCc1ncccc1C
• Canonical SMILES: CCN1CCN(CC1)C1(Cc2c(C1)cccc2)C(=O)NCCc1ncccc1C
• InChI: InChI=1S/C24H32N4O/c1-3-27-13-15-28(16-14-27)24(17-20-8-4-5-9-21(20)18-24)23(29)26-12-10-22-19(2)7-6-11-25-22/h4-9,11H,3,10,12-18H2,1-2H3,(H,26,29)
• InChIKey: WCDDEGZNSLVUJU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.488548
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5127355
• LogD (pH = 7.4): 2.3761444
• Log P: 2.9684575
• 摩尔折射率: 117.6516 cm^3
• 极化性: 45.70661 Å^3
• 极化表面积: 48.47 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: 1.78
• LOG S: -3.16
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 5