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

• ChemBase编号: 669249
• 分子式: C25H33N3O2
• 平均质量: 407.54842
• 单一同位素质量: 407.25727731
• SMILES: C1(N2CCN(CC2)CC)(Cc2c(C1)cccc2)C(=O)NCCc1cc(OC)ccc1
• Canonical SMILES: CCN1CCN(CC1)C1(Cc2c(C1)cccc2)C(=O)NCCc1cccc(c1)OC
• InChI: InChI=1S/C25H33N3O2/c1-3-27-13-15-28(16-14-27)25(18-21-8-4-5-9-22(21)19-25)24(29)26-12-11-20-7-6-10-23(17-20)30-2/h4-10,17H,3,11-16,18-19H2,1-2H3,(H,26,29)
• InChIKey: RSUCWQKQCJKFBS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.531079
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1398877
• LogD (pH = 7.4): 2.8855207
• Log P: 3.4852138
• 摩尔折射率: 121.8083 cm^3
• 极化性: 47.35703 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.75
• LOG S: -3.16
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 5