1-cyclohexyl-3-(2-fluorophenyl)-3-[2-(3-methoxypiperidin-1-yl)-2-oxoethyl]pyrrolidine-2,5-dione

• ChemBase编号: 402389
• 分子式: C24H31FN2O4
• 平均质量: 430.5123432
• 单一同位素质量: 430.2267857
• SMILES: C1(C(=O)N(C(=O)C1)C1CCCCC1)(CC(=O)N1CC(OC)CCC1)c1c(F)cccc1
• Canonical SMILES: COC1CCCN(C1)C(=O)CC1(CC(=O)N(C1=O)C1CCCCC1)c1ccccc1F
• InChI: InChI=1S/C24H31FN2O4/c1-31-18-10-7-13-26(16-18)21(28)14-24(19-11-5-6-12-20(19)25)15-22(29)27(23(24)30)17-8-3-2-4-9-17/h5-6,11-12,17-18H,2-4,7-10,13-16H2,1H3
• InChIKey: ZURLONQLJNWPIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-3-(2-fluorophenyl)-3-[2-(3-methoxypiperidin-1-yl)-2-oxoethyl]pyrrolidine-2,5-dione
• IUPAC传统名: 1-cyclohexyl-3-(2-fluorophenyl)-3-[2-(3-methoxypiperidin-1-yl)-2-oxoethyl]pyrrolidine-2,5-dione
• 别名: 1-cyclohexyl-3-(2-fluorophenyl)-3-[2-(3-methoxy-1-piperidinyl)-2-oxoethyl]-2,5-pyrrolidinedione

理论计算性质

JChem

• Acid pKa: 18.48331
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.588307
• LogD (pH = 7.4): 2.588307
• Log P: 2.588307
• 摩尔折射率: 113.7159 cm^3
• 极化性: 44.178944 Å^3
• 极化表面积: 66.92 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: 0
• Log P: 3.19
• LOG S: -4.88
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 4