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

• ChemBase编号: 747678
• 分子式: C23H38N4O
• 平均质量: 386.57402
• 单一同位素质量: 386.30456186
• SMILES: C1(N2CCN(CC2)CC)(C(=O)NCC(CN(C)C)(C)C)Cc2c(C1)cccc2
• Canonical SMILES: CCN1CCN(CC1)C1(Cc2c(C1)cccc2)C(=O)NCC(CN(C)C)(C)C
• InChI: InChI=1S/C23H38N4O/c1-6-26-11-13-27(14-12-26)23(15-19-9-7-8-10-20(19)16-23)21(28)24-17-22(2,3)18-25(4)5/h7-10H,6,11-18H2,1-5H3,(H,24,28)
• InChIKey: PHPHJEFOHGPDGQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.854169
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.954234
• LogD (pH = 7.4): 0.20026432
• Log P: 2.68003
• 摩尔折射率: 117.6213 cm^3
• 极化性: 45.987892 Å^3
• 极化表面积: 38.82 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.4
• LOG S: -0.8
• 极化表面积: 38.82 Å^2
• 可自由旋转的化学键: 5