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

• ChemBase编号: 336354
• 分子式: C23H33N5O
• 平均质量: 395.54102
• 单一同位素质量: 395.2685107
• SMILES: C1(N2CCN(CC2)CC)(Cc2c(C1)cccc2)C(=O)NCCCn1c(ncc1)C
• Canonical SMILES: CCN1CCN(CC1)C1(Cc2c(C1)cccc2)C(=O)NCCCn1ccnc1C
• InChI: InChI=1S/C23H33N5O/c1-3-26-13-15-28(16-14-26)23(17-20-7-4-5-8-21(20)18-23)22(29)25-9-6-11-27-12-10-24-19(27)2/h4-5,7-8,10,12H,3,6,9,11,13-18H2,1-2H3,(H,25,29)
• InChIKey: RUWJAJACUWYSAY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.573182
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6345767
• LogD (pH = 7.4): 0.8781964
• Log P: 1.7197022
• 摩尔折射率: 117.2241 cm^3
• 极化性: 45.24683 Å^3
• 极化表面积: 53.4 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: 5
• 质子供体: 1
• Log P: 1.4
• LOG S: -3.07
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 6