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

• ChemBase编号: 494376
• 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)NCc2cnccc2)Cc2c(C1)cccc2
• Canonical SMILES: CCN1CCN(CC1)C1(Cc2c(C1)cccc2)C(=O)NCc1cccnc1
• InChI: InChI=1S/C22H28N4O/c1-2-25-10-12-26(13-11-25)22(14-19-7-3-4-8-20(19)15-22)21(27)24-17-18-6-5-9-23-16-18/h3-9,16H,2,10-15,17H2,1H3,(H,24,27)
• InChIKey: CKPAWJVQQSRWNV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.217128
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.23288354
• LogD (pH = 7.4): 1.5685977
• Log P: 2.1365514
• 摩尔折射率: 108.4332 cm^3
• 极化性: 42.092724 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: -2.02
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 4