3-[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]-2-methyl-1-(2-phenylethyl)-4,5,6,7-tetrahydro-1H-indol-4-one

• ChemBase编号: 829367
• 分子式: C24H30N2O3
• 平均质量: 394.5066
• 单一同位素质量: 394.22564283
• SMILES: c1(c2c(n(c1C)CCc1ccccc1)CCCC2=O)CC(=O)N1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)C(=O)Cc1c(C)n(c2c1C(=O)CCC2)CCc1ccccc1
• InChI: InChI=1S/C24H30N2O3/c1-17-20(16-23(29)25-13-11-19(27)12-14-25)24-21(8-5-9-22(24)28)26(17)15-10-18-6-3-2-4-7-18/h2-4,6-7,19,27H,5,8-16H2,1H3
• InChIKey: QYQLQSGKUDODJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]-2-methyl-1-(2-phenylethyl)-4,5,6,7-tetrahydro-1H-indol-4-one
• IUPAC传统名: 3-[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]-2-methyl-1-(2-phenylethyl)-6,7-dihydro-5H-indol-4-one
• 别名: 3-[2-(4-hydroxy-1-piperidinyl)-2-oxoethyl]-2-methyl-1-(2-phenylethyl)-1,5,6,7-tetrahydro-4H-indol-4-one

理论计算性质

JChem

• Acid pKa: 15.144721
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1576915
• LogD (pH = 7.4): 2.1576915
• Log P: 2.1576915
• 摩尔折射率: 115.1785 cm^3
• 极化性: 43.597404 Å^3
• 极化表面积: 62.54 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: 3.42
• LOG S: -5.3
• 极化表面积: 62.54 Å^2
• 可自由旋转的化学键: 5