5-[1-(cyclohex-3-ene-1-carbonyl)piperidin-4-yl]-5-propyl-3-[2-(pyridin-2-yl)ethyl]imidazolidine-2,4-dione

• ChemBase编号: 691902
• 分子式: C25H34N4O3
• 平均质量: 438.56246
• 单一同位素质量: 438.26309097
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)C2CC=CCC2)CC1)CCC)CCc1ncccc1
• Canonical SMILES: CCCC1(NC(=O)N(C1=O)CCc1ccccn1)C1CCN(CC1)C(=O)C1CCC=CC1
• InChI: InChI=1S/C25H34N4O3/c1-2-14-25(20-11-16-28(17-12-20)22(30)19-8-4-3-5-9-19)23(31)29(24(32)27-25)18-13-21-10-6-7-15-26-21/h3-4,6-7,10,15,19-20H,2,5,8-9,11-14,16-18H2,1H3,(H,27,32)
• InChIKey: JORJLWSRFIIPOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(cyclohex-3-ene-1-carbonyl)piperidin-4-yl]-5-propyl-3-[2-(pyridin-2-yl)ethyl]imidazolidine-2,4-dione
• IUPAC传统名: 5-[1-(cyclohex-3-ene-1-carbonyl)piperidin-4-yl]-5-propyl-3-[2-(pyridin-2-yl)ethyl]imidazolidine-2,4-dione
• 别名: 5-[1-(3-cyclohexen-1-ylcarbonyl)-4-piperidinyl]-5-propyl-3-[2-(2-pyridinyl)ethyl]-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.519939
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6325045
• LogD (pH = 7.4): 2.6758194
• Log P: 2.676436
• 摩尔折射率: 123.0184 cm^3
• 极化性: 47.466446 Å^3
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.68
• LOG S: -5.61
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 5