N-[(1-benzylpiperidin-4-yl)methyl]-2-[3-(3-fluorophenyl)-1-methyl-2,5-dioxopyrrolidin-3-yl]-N-methylacetamide

• ChemBase编号: 480650
• 分子式: C27H32FN3O3
• 平均质量: 465.5596832
• 单一同位素质量: 465.24277012
• SMILES: C1(C(=O)N(C(=O)C1)C)(CC(=O)N(CC1CCN(Cc2ccccc2)CC1)C)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)C1(CC(=O)N(CC2CCN(CC2)Cc2ccccc2)C)CC(=O)N(C1=O)C
• InChI: InChI=1S/C27H32FN3O3/c1-29(18-21-11-13-31(14-12-21)19-20-7-4-3-5-8-20)24(32)16-27(17-25(33)30(2)26(27)34)22-9-6-10-23(28)15-22/h3-10,15,21H,11-14,16-19H2,1-2H3
• InChIKey: VBMHJWHNLLENOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-benzylpiperidin-4-yl)methyl]-2-[3-(3-fluorophenyl)-1-methyl-2,5-dioxopyrrolidin-3-yl]-N-methylacetamide
• IUPAC传统名: N-[(1-benzylpiperidin-4-yl)methyl]-2-[3-(3-fluorophenyl)-1-methyl-2,5-dioxopyrrolidin-3-yl]-N-methylacetamide
• 别名: N-[(1-benzyl-4-piperidinyl)methyl]-2-[3-(3-fluorophenyl)-1-methyl-2,5-dioxo-3-pyrrolidinyl]-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 18.6342
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.61246186
• LogD (pH = 7.4): 0.9865622
• Log P: 2.5823274
• 摩尔折射率: 129.3287 cm^3
• 极化性: 49.75963 Å^3
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.1
• LOG S: -4.15
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 7