1-(2-{1-[2-(dimethylamino)ethyl]-3-(3-fluorophenyl)-2,5-dioxopyrrolidin-3-yl}acetyl)-N,N-diethylpiperidine-3-carboxamide

• ChemBase编号: 461566
• 分子式: C26H37FN4O4
• 平均质量: 488.5947832
• 单一同位素质量: 488.2798839
• SMILES: C1(C(=O)N(C(=O)C1)CCN(C)C)(CC(=O)N1CC(C(=O)N(CC)CC)CCC1)c1cc(F)ccc1
• Canonical SMILES: CCN(C(=O)C1CCCN(C1)C(=O)CC1(CC(=O)N(C1=O)CCN(C)C)c1cccc(c1)F)CC
• InChI: InChI=1S/C26H37FN4O4/c1-5-29(6-2)24(34)19-9-8-12-30(18-19)22(32)16-26(20-10-7-11-21(27)15-20)17-23(33)31(25(26)35)14-13-28(3)4/h7,10-11,15,19H,5-6,8-9,12-14,16-18H2,1-4H3
• InChIKey: SVFUHFORBMCAKJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.593597
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.9232391
• LogD (pH = 7.4): -0.17638263
• Log P: 0.9721355
• 摩尔折射率: 131.8068 cm^3
• 极化性: 50.632355 Å^3
• 极化表面积: 81.24 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: 2.54
• LOG S: -2.85
• 极化表面积: 81.24 Å^2
• 可自由旋转的化学键: 6