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

• ChemBase编号: 518369
• 分子式: C24H30FN3O
• 平均质量: 395.5129032
• 单一同位素质量: 395.23729082
• SMILES: C1(N2CCN(CC2)CC)(Cc2c(C1)cccc2)C(=O)NCCc1c(F)cccc1
• Canonical SMILES: CCN1CCN(CC1)C1(Cc2c(C1)cccc2)C(=O)NCCc1ccccc1F
• InChI: InChI=1S/C24H30FN3O/c1-2-27-13-15-28(16-14-27)24(17-20-8-3-4-9-21(20)18-24)23(29)26-12-11-19-7-5-6-10-22(19)25/h3-10H,2,11-18H2,1H3,(H,26,29)
• InChIKey: HFAMTEUKJJKEJT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.006989
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4522033
• LogD (pH = 7.4): 3.1954775
• Log P: 3.785587
• 摩尔折射率: 115.5615 cm^3
• 极化性: 44.472034 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: 2.97
• LOG S: -3.54
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 5