5-{1-[3-(4-methoxyphenyl)propanoyl]piperidin-4-yl}-3-[2-(1-methylpyrrolidin-2-yl)ethyl]-5-propylimidazolidine-2,4-dione

• ChemBase编号: 455386
• 分子式: C28H42N4O4
• 平均质量: 498.65748
• 单一同位素质量: 498.32060584
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)CCc2ccc(cc2)OC)CC1)CCC)CCC1N(CCC1)C
• Canonical SMILES: CCCC1(NC(=O)N(C1=O)CCC1CCCN1C)C1CCN(CC1)C(=O)CCc1ccc(cc1)OC
• InChI: InChI=1S/C28H42N4O4/c1-4-16-28(26(34)32(27(35)29-28)20-15-23-6-5-17-30(23)2)22-13-18-31(19-14-22)25(33)12-9-21-7-10-24(36-3)11-8-21/h7-8,10-11,22-23H,4-6,9,12-20H2,1-3H3,(H,29,35)
• InChIKey: GJEYPRQOFKMPAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[3-(4-methoxyphenyl)propanoyl]piperidin-4-yl}-3-[2-(1-methylpyrrolidin-2-yl)ethyl]-5-propylimidazolidine-2,4-dione
• IUPAC传统名: 5-{1-[3-(4-methoxyphenyl)propanoyl]piperidin-4-yl}-3-[2-(1-methylpyrrolidin-2-yl)ethyl]-5-propylimidazolidine-2,4-dione
• 别名: 5-{1-[3-(4-methoxyphenyl)propanoyl]-4-piperidinyl}-3-[2-(1-methyl-2-pyrrolidinyl)ethyl]-5-propyl-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.722361
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.42775384
• LogD (pH = 7.4): 1.1730878
• Log P: 2.764976
• 摩尔折射率: 139.9485 cm^3
• 极化性: 54.491695 Å^3
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.18
• LOG S: -4.59
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 7