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

• ChemBase编号: 601069
• 分子式: C22H28N4O
• 平均质量: 364.48392
• 单一同位素质量: 364.22631154
• SMILES: C1(N2CCN(CC2)CC)(C(=O)NCc2ncccc2)Cc2c(C1)cccc2
• Canonical SMILES: CCN1CCN(CC1)C1(Cc2c(C1)cccc2)C(=O)NCc1ccccn1
• InChI: InChI=1S/C22H28N4O/c1-2-25-11-13-26(14-12-25)22(15-18-7-3-4-8-19(18)16-22)21(27)24-17-20-9-5-6-10-23-20/h3-10H,2,11-17H2,1H3,(H,24,27)
• InChIKey: BBUPUEKRQZJTMK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.684593
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.08666409
• LogD (pH = 7.4): 1.6630542
• Log P: 2.2180233
• 摩尔折射率: 107.911 cm^3
• 极化性: 42.09359 Å^3
• 极化表面积: 48.47 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: 4
• 质子供体: 1
• Log P: 1.12
• LOG S: -2.09
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 4