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

• ChemBase编号: 627429
• 分子式: C21H29N5O
• 平均质量: 367.48786
• 单一同位素质量: 367.23721057
• SMILES: C1(N2CCN(CC2)CC)(Cc2c(C1)cccc2)C(=O)NCCc1nc[nH]c1
• Canonical SMILES: CCN1CCN(CC1)C1(Cc2c(C1)cccc2)C(=O)NCCc1nc[nH]c1
• InChI: InChI=1S/C21H29N5O/c1-2-25-9-11-26(12-10-25)21(13-17-5-3-4-6-18(17)14-21)20(27)23-8-7-19-15-22-16-24-19/h3-6,15-16H,2,7-14H2,1H3,(H,22,24)(H,23,27)
• InChIKey: DIVOYFZIEODCKP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.100094
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.564096
• LogD (pH = 7.4): 0.91541046
• Log P: 1.5542386
• 摩尔折射率: 107.7221 cm^3
• 极化性: 41.63776 Å^3
• 极化表面积: 64.26 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: 2
• Log P: 0.43
• LOG S: -2.06
• 极化表面积: 64.26 Å^2
• 可自由旋转的化学键: 5