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

• ChemBase编号: 386366
• 分子式: C24H32N4O
• 平均质量: 392.53708
• 单一同位素质量: 392.25761166
• SMILES: C1(C(=O)NC(c2ccncc2)CC)(N2CCN(CC2)CC)Cc2c(C1)cccc2
• Canonical SMILES: CCC(c1ccncc1)NC(=O)C1(Cc2c(C1)cccc2)N1CCN(CC1)CC
• InChI: InChI=1S/C24H32N4O/c1-3-22(19-9-11-25-12-10-19)26-23(29)24(28-15-13-27(4-2)14-16-28)17-20-7-5-6-8-21(20)18-24/h5-12,22H,3-4,13-18H2,1-2H3,(H,26,29)
• InChIKey: APTBICJSGHTNAU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.954308
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6703584
• LogD (pH = 7.4): 2.5075715
• Log P: 3.075649
• 摩尔折射率: 117.376 cm^3
• 极化性: 45.781754 Å^3
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.9
• LOG S: -3.03
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 4