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

• ChemBase编号: 463215
• 分子式: C22H31N5O
• 平均质量: 381.51444
• 单一同位素质量: 381.25286064
• SMILES: C1(C(=O)N(Cc2nc(c[nH]2)C)C)(N2CCN(CC2)CC)Cc2c(C1)cccc2
• Canonical SMILES: CCN1CCN(CC1)C1(Cc2c(C1)cccc2)C(=O)N(Cc1[nH]cc(n1)C)C
• InChI: InChI=1S/C22H31N5O/c1-4-26-9-11-27(12-10-26)22(13-18-7-5-6-8-19(18)14-22)21(28)25(3)16-20-23-15-17(2)24-20/h5-8,15H,4,9-14,16H2,1-3H3,(H,23,24)
• InChIKey: RHJVTJVDMOCOJZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.9995365
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2609656
• LogD (pH = 7.4): 1.0550224
• Log P: 1.6639665
• 摩尔折射率: 112.3601 cm^3
• 极化性: 43.403446 Å^3
• 极化表面积: 55.47 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: 0.96
• LOG S: -2.22
• 极化表面积: 55.47 Å^2
• 可自由旋转的化学键: 4