2-[3-(2-fluorophenyl)-1-(2-methoxyethyl)-2,5-dioxopyrrolidin-3-yl]-N-methyl-N-[3-(piperidin-1-yl)propyl]acetamide

• ChemBase编号: 464813
• 分子式: C24H34FN3O4
• 平均质量: 447.5428632
• 单一同位素质量: 447.2533348
• SMILES: C1(C(=O)N(C(=O)C1)CCOC)(CC(=O)N(CCCN1CCCCC1)C)c1c(F)cccc1
• Canonical SMILES: COCCN1C(=O)CC(C1=O)(CC(=O)N(CCCN1CCCCC1)C)c1ccccc1F
• InChI: InChI=1S/C24H34FN3O4/c1-26(11-8-14-27-12-6-3-7-13-27)21(29)17-24(19-9-4-5-10-20(19)25)18-22(30)28(23(24)31)15-16-32-2/h4-5,9-10H,3,6-8,11-18H2,1-2H3
• InChIKey: GPDWUWXSPJKTQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(2-fluorophenyl)-1-(2-methoxyethyl)-2,5-dioxopyrrolidin-3-yl]-N-methyl-N-[3-(piperidin-1-yl)propyl]acetamide
• IUPAC传统名: 2-[3-(2-fluorophenyl)-1-(2-methoxyethyl)-2,5-dioxopyrrolidin-3-yl]-N-methyl-N-[3-(piperidin-1-yl)propyl]acetamide
• 别名: 2-[3-(2-fluorophenyl)-1-(2-methoxyethyl)-2,5-dioxo-3-pyrrolidinyl]-N-methyl-N-[3-(1-piperidinyl)propyl]acetamide

理论计算性质

JChem

• Acid pKa: 18.493341
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.0306058
• LogD (pH = 7.4): -0.5323924
• Log P: 1.2524422
• 摩尔折射率: 120.517 cm^3
• 极化性: 46.425785 Å^3
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.85
• LOG S: -2.99
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 9