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

• ChemBase编号: 587904
• 分子式: C21H33N3O2
• 平均质量: 359.50562
• 单一同位素质量: 359.25727731
• SMILES: C1(N2CCN(CC2)CC)(C(=O)NCC(CO)(C)C)Cc2c(C1)cccc2
• Canonical SMILES: CCN1CCN(CC1)C1(Cc2c(C1)cccc2)C(=O)NCC(CO)(C)C
• InChI: InChI=1S/C21H33N3O2/c1-4-23-9-11-24(12-10-23)21(19(26)22-15-20(2,3)16-25)13-17-7-5-6-8-18(17)14-21/h5-8,25H,4,9-16H2,1-3H3,(H,22,26)
• InChIKey: YZMTUXNPSJFBAQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.993651
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.33201998
• LogD (pH = 7.4): 1.404912
• Log P: 1.9712837
• 摩尔折射率: 105.8945 cm^3
• 极化性: 41.37542 Å^3
• 极化表面积: 55.81 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: 2
• Log P: 1.47
• LOG S: -1.34
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 5