1-methyl-4-{2-[methyl(2-phenylethyl)amino]-2,3-dihydro-1H-indene-2-carbonyl}piperazin-2-one

• ChemBase编号: 505118
• 分子式: C24H29N3O2
• 平均质量: 391.50596
• 单一同位素质量: 391.22597718
• SMILES: C1(C(=O)N2CC(=O)N(CC2)C)(Cc2c(C1)cccc2)N(CCc1ccccc1)C
• Canonical SMILES: O=C1CN(CCN1C)C(=O)C1(Cc2c(C1)cccc2)N(CCc1ccccc1)C
• InChI: InChI=1S/C24H29N3O2/c1-25-14-15-27(18-22(25)28)23(29)24(16-20-10-6-7-11-21(20)17-24)26(2)13-12-19-8-4-3-5-9-19/h3-11H,12-18H2,1-2H3
• InChIKey: IGDBBLMKAGRBHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-{2-[methyl(2-phenylethyl)amino]-2,3-dihydro-1H-indene-2-carbonyl}piperazin-2-one
• IUPAC传统名: 1-methyl-4-{2-[methyl(2-phenylethyl)amino]-1,3-dihydroindene-2-carbonyl}piperazin-2-one
• 别名: 1-methyl-4-({2-[methyl(2-phenylethyl)amino]-2,3-dihydro-1H-inden-2-yl}carbonyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 19.495577
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.025277285
• LogD (pH = 7.4): 1.798399
• Log P: 2.6095016
• 摩尔折射率: 115.1743 cm^3
• 极化性: 44.43233 Å^3
• 极化表面积: 43.86 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: 0
• Log P: 3.04
• LOG S: -4.65
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 5