2-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)-N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}acetamide

• ChemBase编号: 394603
• 分子式: C22H22FN3O3
• 平均质量: 395.4267832
• 单一同位素质量: 395.1645198
• SMILES: N1(C(=O)c2c(C1=O)cccc2)CC(=O)NC1CN(Cc2c(F)cccc2)CCC1
• Canonical SMILES: O=C(CN1C(=O)c2c(C1=O)cccc2)NC1CCCN(C1)Cc1ccccc1F
• InChI: InChI=1S/C22H22FN3O3/c23-19-10-4-1-6-15(19)12-25-11-5-7-16(13-25)24-20(27)14-26-21(28)17-8-2-3-9-18(17)22(26)29/h1-4,6,8-10,16H,5,7,11-14H2,(H,24,27)
• InChIKey: FCZYAPZQUMDEKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)-N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}acetamide
• IUPAC传统名: 2-(1,3-dioxoisoindol-2-yl)-N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}acetamide
• 别名: 2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-N-[1-(2-fluorobenzyl)-3-piperidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.270089
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.41332996
• LogD (pH = 7.4): 1.9308839
• Log P: 2.1632
• 摩尔折射率: 107.0743 cm^3
• 极化性: 40.152863 Å^3
• 极化表面积: 69.72 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: 3.48
• LOG S: -3.61
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 5