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

• ChemBase编号: 596200
• 分子式: C21H31N3O
• 平均质量: 341.49034
• 单一同位素质量: 341.24671263
• SMILES: C1(C(=O)NC2CCCC2)(N2CCN(CC2)CC)Cc2c(C1)cccc2
• Canonical SMILES: CCN1CCN(CC1)C1(Cc2c(C1)cccc2)C(=O)NC1CCCC1
• InChI: InChI=1S/C21H31N3O/c1-2-23-11-13-24(14-12-23)21(20(25)22-19-9-5-6-10-19)15-17-7-3-4-8-18(17)16-21/h3-4,7-8,19H,2,5-6,9-16H2,1H3,(H,22,25)
• InChIKey: ZATGUWSMUAGHFH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.632415
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6543297
• LogD (pH = 7.4): 2.396944
• Log P: 2.9844527
• 摩尔折射率: 102.3907 cm^3
• 极化性: 40.038765 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.21
• LOG S: -2.69
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 3