2-(4-ethylpiperazin-1-yl)-N-[3-(propan-2-yloxy)propyl]-2,3-dihydro-1H-indene-2-carboxamide

• ChemBase编号: 561213
• 分子式: C22H35N3O2
• 平均质量: 373.5322
• 单一同位素质量: 373.27292738
• SMILES: C1(N2CCN(CC2)CC)(Cc2c(C1)cccc2)C(=O)NCCCOC(C)C
• Canonical SMILES: CCN1CCN(CC1)C1(Cc2c(C1)cccc2)C(=O)NCCCOC(C)C
• InChI: InChI=1S/C22H35N3O2/c1-4-24-11-13-25(14-12-24)22(16-19-8-5-6-9-20(19)17-22)21(26)23-10-7-15-27-18(2)3/h5-6,8-9,18H,4,7,10-17H2,1-3H3,(H,23,26)
• InChIKey: UAEUAQZVPWCRLJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.751145
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.07471863
• LogD (pH = 7.4): 1.819586
• Log P: 2.416118
• 摩尔折射率: 111.0538 cm^3
• 极化性: 43.292732 Å^3
• 极化表面积: 44.81 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: 4
• 质子供体: 1
• Log P: 2.12
• LOG S: -2.65
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 6