ethyl 4-(4-{1-[2-(4-methoxyphenyl)ethyl]-4-methyl-2,5-dioxoimidazolidin-4-yl}piperidin-1-yl)piperidine-1-carboxylate

• ChemBase编号: 703157
• 分子式: C26H38N4O5
• 平均质量: 486.60372
• 单一同位素质量: 486.28422034
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C2CCN(C(=O)OCC)CC2)CC1)C)CCc1ccc(cc1)OC
• Canonical SMILES: CCOC(=O)N1CCC(CC1)N1CCC(CC1)C1(C)NC(=O)N(C1=O)CCc1ccc(cc1)OC
• InChI: InChI=1S/C26H38N4O5/c1-4-35-25(33)29-16-12-21(13-17-29)28-14-10-20(11-15-28)26(2)23(31)30(24(32)27-26)18-9-19-5-7-22(34-3)8-6-19/h5-8,20-21H,4,9-18H2,1-3H3,(H,27,32)
• InChIKey: JIZGVSOGBHFVDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(4-{1-[2-(4-methoxyphenyl)ethyl]-4-methyl-2,5-dioxoimidazolidin-4-yl}piperidin-1-yl)piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-(4-{1-[2-(4-methoxyphenyl)ethyl]-4-methyl-2,5-dioxoimidazolidin-4-yl}piperidin-1-yl)piperidine-1-carboxylate
• 别名: ethyl 4-{1-[2-(4-methoxyphenyl)ethyl]-4-methyl-2,5-dioxo-4-imidazolidinyl}-1,4'-bipiperidine-1'-carboxylate

理论计算性质

JChem

• Acid pKa: 11.586817
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2409972
• LogD (pH = 7.4): 0.32128948
• Log P: 1.9908472
• 摩尔折射率: 132.5958 cm^3
• 极化性: 51.525414 Å^3
• 极化表面积: 91.42 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: 6
• 质子供体: 1
• Log P: 2.64
• LOG S: -6.22
• 极化表面积: 91.42 Å^2
• 可自由旋转的化学键: 5