3-benzyl-3-{2-[4-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl}-1-methyl-2,3-dihydro-1H-indol-2-one

• ChemBase编号: 830596
• 分子式: C24H28N2O3
• 平均质量: 392.49072
• 单一同位素质量: 392.20999277
• SMILES: C1(C(=O)N(c2c1cccc2)C)(CC(=O)N1CCC(CC1)CO)Cc1ccccc1
• Canonical SMILES: OCC1CCN(CC1)C(=O)CC1(Cc2ccccc2)C(=O)N(c2c1cccc2)C
• InChI: InChI=1S/C24H28N2O3/c1-25-21-10-6-5-9-20(21)24(23(25)29,15-18-7-3-2-4-8-18)16-22(28)26-13-11-19(17-27)12-14-26/h2-10,19,27H,11-17H2,1H3
• InChIKey: FGKDZHXGHLGZRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-benzyl-3-{2-[4-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl}-1-methyl-2,3-dihydro-1H-indol-2-one
• IUPAC传统名: 3-benzyl-3-{2-[4-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl}-1-methylindol-2-one
• 别名: 3-benzyl-3-{2-[4-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl}-1-methyl-1,3-dihydro-2H-indol-2-one

理论计算性质

JChem

• Acid pKa: 15.467148
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.156886
• LogD (pH = 7.4): 2.1568863
• Log P: 2.1568863
• 摩尔折射率: 112.8966 cm^3
• 极化性: 43.58217 Å^3
• 极化表面积: 60.85 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: 2.88
• LOG S: -4.52
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 5