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

• ChemBase编号: 607515
• 分子式: C24H30FN3O
• 平均质量: 395.5129032
• 单一同位素质量: 395.23729082
• SMILES: C1(C(=O)NC(c2ccc(cc2)F)C)(N2CCN(CC2)CC)Cc2c(C1)cccc2
• Canonical SMILES: CCN1CCN(CC1)C1(Cc2c(C1)cccc2)C(=O)NC(c1ccc(cc1)F)C
• InChI: InChI=1S/C24H30FN3O/c1-3-27-12-14-28(15-13-27)24(16-20-6-4-5-7-21(20)17-24)23(29)26-18(2)19-8-10-22(25)11-9-19/h4-11,18H,3,12-17H2,1-2H3,(H,26,29)
• InChIKey: NTPIUAXZMFTUEN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.640248
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5778539
• LogD (pH = 7.4): 3.3215806
• Log P: 3.9135008
• 摩尔折射率: 115.2253 cm^3
• 极化性: 44.469643 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.07
• LOG S: -3.74
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 4