1-{2-[3-(2-chlorophenyl)-1-(2-methoxyethyl)-2,5-dioxopyrrolidin-3-yl]acetyl}-N,N-diethylpiperidine-3-carboxamide

• ChemBase编号: 319216
• 分子式: C25H34ClN3O5
• 平均质量: 492.00756
• 单一同位素质量: 491.21869888
• SMILES: C1(C(=O)N(C(=O)C1)CCOC)(CC(=O)N1CC(C(=O)N(CC)CC)CCC1)c1c(Cl)cccc1
• Canonical SMILES: COCCN1C(=O)CC(C1=O)(CC(=O)N1CCCC(C1)C(=O)N(CC)CC)c1ccccc1Cl
• InChI: InChI=1S/C25H34ClN3O5/c1-4-27(5-2)23(32)18-9-8-12-28(17-18)21(30)15-25(19-10-6-7-11-20(19)26)16-22(31)29(24(25)33)13-14-34-3/h6-7,10-11,18H,4-5,8-9,12-17H2,1-3H3
• InChIKey: MUJHBSBGLMZMAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[3-(2-chlorophenyl)-1-(2-methoxyethyl)-2,5-dioxopyrrolidin-3-yl]acetyl}-N,N-diethylpiperidine-3-carboxamide
• IUPAC传统名: 1-{2-[3-(2-chlorophenyl)-1-(2-methoxyethyl)-2,5-dioxopyrrolidin-3-yl]acetyl}-N,N-diethylpiperidine-3-carboxamide
• 别名: 1-{[3-(2-chlorophenyl)-1-(2-methoxyethyl)-2,5-dioxo-3-pyrrolidinyl]acetyl}-N,N-diethyl-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 18.540245
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3678577
• LogD (pH = 7.4): 1.3678582
• Log P: 1.3678582
• 摩尔折射率: 129.4196 cm^3
• 极化性: 50.188347 Å^3
• 极化表面积: 87.23 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.77
• LOG S: -3.49
• 极化表面积: 87.23 Å^2
• 可自由旋转的化学键: 6