5-ethyl-3-(2-methylprop-2-en-1-yl)-5-(1-{[4-(pyrrolidin-1-yl)phenyl]methyl}piperidin-4-yl)imidazolidine-2,4-dione

• ChemBase编号: 416298
• 分子式: C25H36N4O2
• 平均质量: 424.57894
• 单一同位素质量: 424.28382641
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(Cc2ccc(N3CCCC3)cc2)CC1)CC)CC(=C)C
• Canonical SMILES: CCC1(NC(=O)N(C1=O)CC(=C)C)C1CCN(CC1)Cc1ccc(cc1)N1CCCC1
• InChI: InChI=1S/C25H36N4O2/c1-4-25(23(30)29(17-19(2)3)24(31)26-25)21-11-15-27(16-12-21)18-20-7-9-22(10-8-20)28-13-5-6-14-28/h7-10,21H,2,4-6,11-18H2,1,3H3,(H,26,31)
• InChIKey: KXUYFASAJOFHET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-3-(2-methylprop-2-en-1-yl)-5-(1-{[4-(pyrrolidin-1-yl)phenyl]methyl}piperidin-4-yl)imidazolidine-2,4-dione
• IUPAC传统名: 5-ethyl-3-(2-methylprop-2-en-1-yl)-5-(1-{[4-(pyrrolidin-1-yl)phenyl]methyl}piperidin-4-yl)imidazolidine-2,4-dione
• 别名: 5-ethyl-3-(2-methyl-2-propen-1-yl)-5-{1-[4-(1-pyrrolidinyl)benzyl]-4-piperidinyl}-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.835459
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5552007
• LogD (pH = 7.4): 2.2676578
• Log P: 3.6410327
• 摩尔折射率: 125.2214 cm^3
• 极化性: 47.970814 Å^3
• 极化表面积: 55.89 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: 3
• 质子供体: 1
• Log P: 4.12
• LOG S: -5.18
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 6