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

• ChemBase编号: 766145
• 分子式: C23H35N3O2
• 平均质量: 385.5429
• 单一同位素质量: 385.27292738
• SMILES: C1(N2CCN(CC2)CC)(Cc2c(C1)cccc2)C(=O)NCCC1OCCCC1
• Canonical SMILES: CCN1CCN(CC1)C1(Cc2c(C1)cccc2)C(=O)NCCC1CCCCO1
• InChI: InChI=1S/C23H35N3O2/c1-2-25-12-14-26(15-13-25)23(17-19-7-3-4-8-20(19)18-23)22(27)24-11-10-21-9-5-6-16-28-21/h3-4,7-8,21H,2,5-6,9-18H2,1H3,(H,24,27)
• InChIKey: WAJWBAZXEALFPA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.692806
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.21146888
• LogD (pH = 7.4): 1.9563363
• Log P: 2.5528681
• 摩尔折射率: 113.6986 cm^3
• 极化性: 44.404007 Å^3
• 极化表面积: 44.81 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: 2.18
• LOG S: -2.78
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 5