5-(3-methylbutyl)-5-{1-[(2-methylphenyl)methyl]piperidin-4-yl}imidazolidine-2,4-dione

• ChemBase编号: 451207
• 分子式: C21H31N3O2
• 平均质量: 357.48974
• 单一同位素质量: 357.24162725
• SMILES: N1C(=O)C(NC1=O)(CCC(C)C)C1CCN(Cc2c(C)cccc2)CC1
• Canonical SMILES: CC(CCC1(NC(=O)NC1=O)C1CCN(CC1)Cc1ccccc1C)C
• InChI: InChI=1S/C21H31N3O2/c1-15(2)8-11-21(19(25)22-20(26)23-21)18-9-12-24(13-10-18)14-17-7-5-4-6-16(17)3/h4-7,15,18H,8-14H2,1-3H3,(H2,22,23,25,26)
• InChIKey: BXKOFUQYPNUWAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-methylbutyl)-5-{1-[(2-methylphenyl)methyl]piperidin-4-yl}imidazolidine-2,4-dione
• IUPAC传统名: 5-(3-methylbutyl)-5-{1-[(2-methylphenyl)methyl]piperidin-4-yl}imidazolidine-2,4-dione
• 别名: 5-[1-(2-methylbenzyl)-4-piperidinyl]-5-(3-methylbutyl)-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 10.218193
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.42016208
• LogD (pH = 7.4): 2.0152895
• Log P: 3.364447
• 摩尔折射率: 103.7022 cm^3
• 极化性: 40.35755 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.62
• LOG S: -3.77
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 5