1-{2-[1-cyclopentyl-3-(3-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]acetyl}-N,N-diethylpiperidine-4-carboxamide

• ChemBase编号: 333331
• 分子式: C28H39N3O5
• 平均质量: 497.62636
• 单一同位素质量: 497.28897136
• SMILES: C1(C(=O)N(C(=O)C1)C1CCCC1)(CC(=O)N1CCC(C(=O)N(CC)CC)CC1)c1cc(OC)ccc1
• Canonical SMILES: CCN(C(=O)C1CCN(CC1)C(=O)CC1(CC(=O)N(C1=O)C1CCCC1)c1cccc(c1)OC)CC
• InChI: InChI=1S/C28H39N3O5/c1-4-29(5-2)26(34)20-13-15-30(16-14-20)24(32)18-28(21-9-8-12-23(17-21)36-3)19-25(33)31(27(28)35)22-10-6-7-11-22/h8-9,12,17,20,22H,4-7,10-11,13-16,18-19H2,1-3H3
• InChIKey: RCVMKYVNWUXUAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[1-cyclopentyl-3-(3-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]acetyl}-N,N-diethylpiperidine-4-carboxamide
• IUPAC传统名: 1-{2-[1-cyclopentyl-3-(3-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]acetyl}-N,N-diethylpiperidine-4-carboxamide
• 别名: 1-{[1-cyclopentyl-3-(3-methoxyphenyl)-2,5-dioxo-3-pyrrolidinyl]acetyl}-N,N-diethyl-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 18.57511
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8519115
• LogD (pH = 7.4): 1.8519121
• Log P: 1.8519121
• 摩尔折射率: 136.6017 cm^3
• 极化性: 53.0526 Å^3
• 极化表面积: 87.23 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.61
• LOG S: -4.5
• 极化表面积: 87.23 Å^2
• 可自由旋转的化学键: 5