1-[2-(3-benzyl-1-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)acetyl]piperidine-4-carbonitrile

• ChemBase编号: 475463
• 分子式: C24H25N3O2
• 平均质量: 387.4742
• 单一同位素质量: 387.19467706
• SMILES: C1(C(=O)N(c2c1cccc2)C)(CC(=O)N1CCC(C#N)CC1)Cc1ccccc1
• Canonical SMILES: N#CC1CCN(CC1)C(=O)CC1(Cc2ccccc2)C(=O)N(c2c1cccc2)C
• InChI: InChI=1S/C24H25N3O2/c1-26-21-10-6-5-9-20(21)24(23(26)29,15-18-7-3-2-4-8-18)16-22(28)27-13-11-19(17-25)12-14-27/h2-10,19H,11-16H2,1H3
• InChIKey: PFUYAZKJXLBDFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(3-benzyl-1-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)acetyl]piperidine-4-carbonitrile
• IUPAC传统名: 1-[2-(3-benzyl-1-methyl-2-oxoindol-3-yl)acetyl]piperidine-4-carbonitrile
• 别名: 1-[(3-benzyl-1-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)acetyl]piperidine-4-carbonitrile

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5092852
• LogD (pH = 7.4): 2.5092854
• Log P: 2.5092854
• 摩尔折射率: 111.7155 cm^3
• 极化性: 42.805107 Å^3
• 极化表面积: 64.41 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.88
• LOG S: -4.75
• 极化表面积: 64.41 Å^2
• 可自由旋转的化学键: 4