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

• ChemBase编号: 625652
• 分子式: C20H31N3OS
• 平均质量: 361.54464
• 单一同位素质量: 361.21878363
• SMILES: C1(N2CCN(CC2)CC)(Cc2c(C1)cccc2)C(=O)NCCCSC
• Canonical SMILES: CSCCCNC(=O)C1(Cc2c(C1)cccc2)N1CCN(CC1)CC
• InChI: InChI=1S/C20H31N3OS/c1-3-22-10-12-23(13-11-22)20(19(24)21-9-6-14-25-2)15-17-7-4-5-8-18(17)16-20/h4-5,7-8H,3,6,9-16H2,1-2H3,(H,21,24)
• InChIKey: ZCNIMFDHMMBVGN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.746145
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.29658768
• LogD (pH = 7.4): 2.041455
• Log P: 2.6379871
• 摩尔折射率: 107.8148 cm^3
• 极化性: 41.983227 Å^3
• 极化表面积: 35.58 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: 3
• 质子供体: 1
• Log P: 2.11
• LOG S: -2.75
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 5