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

• ChemBase编号: 401652
• 分子式: C24H31N3O
• 平均质量: 377.52244
• 单一同位素质量: 377.24671263
• SMILES: C1(N2CCN(CC2)CC)(C(=O)NCc2cc(ccc2)C)Cc2c(C1)cccc2
• Canonical SMILES: CCN1CCN(CC1)C1(Cc2c(C1)cccc2)C(=O)NCc1cccc(c1)C
• InChI: InChI=1S/C24H31N3O/c1-3-26-11-13-27(14-12-26)24(16-21-9-4-5-10-22(21)17-24)23(28)25-18-20-8-6-7-19(2)15-20/h4-10,15H,3,11-14,16-18H2,1-2H3,(H,25,28)
• InChIKey: IXGMNSBXTPUXOE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.561108
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.528743
• LogD (pH = 7.4): 3.2731185
• Log P: 3.8676453
• 摩尔折射率: 115.6313 cm^3
• 极化性: 44.780766 Å^3
• 极化表面积: 35.58 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: 3
• 质子供体: 1
• Log P: 3.11
• LOG S: -3.26
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 4