3-benzyl-1-methyl-3-[2-oxo-2-(piperidin-1-yl)ethyl]-2,3-dihydro-1H-indol-2-one

• ChemBase编号: 694581
• 分子式: C23H26N2O2
• 平均质量: 362.46474
• 单一同位素质量: 362.19942808
• SMILES: C1(C(=O)N(c2c1cccc2)C)(CC(=O)N1CCCCC1)Cc1ccccc1
• Canonical SMILES: O=C(N1CCCCC1)CC1(Cc2ccccc2)C(=O)N(c2c1cccc2)C
• InChI: InChI=1S/C23H26N2O2/c1-24-20-13-7-6-12-19(20)23(22(24)27,16-18-10-4-2-5-11-18)17-21(26)25-14-8-3-9-15-25/h2,4-7,10-13H,3,8-9,14-17H2,1H3
• InChIKey: ZOHFZRSUHZEQJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-benzyl-1-methyl-3-[2-oxo-2-(piperidin-1-yl)ethyl]-2,3-dihydro-1H-indol-2-one
• IUPAC传统名: 3-benzyl-1-methyl-3-[2-oxo-2-(piperidin-1-yl)ethyl]indol-2-one
• 别名: 3-benzyl-1-methyl-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-dihydro-2H-indol-2-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.228592
• LogD (pH = 7.4): 3.228592
• Log P: 3.228592
• 摩尔折射率: 106.4963 cm^3
• 极化性: 41.127182 Å^3
• 极化表面积: 40.62 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: 2
• 质子供体: 0
• Log P: 4.05
• LOG S: -5.3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4