methyl 4-{[2-(4-ethylpiperazin-1-yl)-2,3-dihydro-1H-inden-2-yl]formamido}butanoate

• ChemBase编号: 843288
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: C1(N2CCN(CC2)CC)(Cc2c(C1)cccc2)C(=O)NCCCC(=O)OC
• Canonical SMILES: CCN1CCN(CC1)C1(Cc2c(C1)cccc2)C(=O)NCCCC(=O)OC
• InChI: InChI=1S/C21H31N3O3/c1-3-23-11-13-24(14-12-23)21(15-17-7-4-5-8-18(17)16-21)20(26)22-10-6-9-19(25)27-2/h4-5,7-8H,3,6,9-16H2,1-2H3,(H,22,26)
• InChIKey: RDWVSCSBPNUBTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{[2-(4-ethylpiperazin-1-yl)-2,3-dihydro-1H-inden-2-yl]formamido}butanoate
• IUPAC传统名: methyl 4-{[2-(4-ethylpiperazin-1-yl)-1,3-dihydroinden-2-yl]formamido}butanoate
• 别名: methyl 4-({[2-(4-ethyl-1-piperazinyl)-2,3-dihydro-1H-inden-2-yl]carbonyl}amino)butanoate

理论计算性质

JChem

• Acid pKa: 15.544215
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5620974
• LogD (pH = 7.4): 1.18277
• Log P: 1.7793021
• 摩尔折射率: 106.2856 cm^3
• 极化性: 41.516766 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.58
• LOG S: -2.37
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6