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

• ChemBase编号: 817128
• 分子式: C21H33N3O
• 平均质量: 343.50622
• 单一同位素质量: 343.26236269
• SMILES: C1(N2CCN(CC2)CC)(C(=O)NCC(CC)C)Cc2c(C1)cccc2
• Canonical SMILES: CCC(CNC(=O)C1(Cc2c(C1)cccc2)N1CCN(CC1)CC)C
• InChI: InChI=1S/C21H33N3O/c1-4-17(3)16-22-20(25)21(24-12-10-23(5-2)11-13-24)14-18-8-6-7-9-19(18)15-21/h6-9,17H,4-5,10-16H2,1-3H3,(H,22,25)
• InChIKey: QRRPJMDRGBTHDU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.837152
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9983295
• LogD (pH = 7.4): 2.7389143
• Log P: 3.3186226
• 摩尔折射率: 104.3227 cm^3
• 极化性: 40.77429 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: 2.67
• LOG S: -2.27
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 4