N,N-diethyl-2-(4-ethylpiperazin-1-yl)-2,3-dihydro-1H-indene-2-carboxamide

• ChemBase编号: 413098
• 分子式: C20H31N3O
• 平均质量: 329.47964
• 单一同位素质量: 329.24671263
• SMILES: C1(C(=O)N(CC)CC)(N2CCN(CC2)CC)Cc2c(C1)cccc2
• Canonical SMILES: CCN1CCN(CC1)C1(Cc2c(C1)cccc2)C(=O)N(CC)CC
• InChI: InChI=1S/C20H31N3O/c1-4-21-11-13-23(14-12-21)20(19(24)22(5-2)6-3)15-17-9-7-8-10-18(17)16-20/h7-10H,4-6,11-16H2,1-3H3
• InChIKey: HUANEKNUKGSZQU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.11954875
• LogD (pH = 7.4): 1.8816609
• Log P: 2.5670428
• 摩尔折射率: 100.3714 cm^3
• 极化性: 38.929073 Å^3
• 极化表面积: 26.79 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: 0
• Log P: 2.22
• LOG S: -2.56
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 2