5-methyl-3-(naphthalen-1-ylmethyl)-5-(piperidin-4-yl)imidazolidine-2,4-dione

• ChemBase编号: 422453
• 分子式: C20H23N3O2
• 平均质量: 337.41552
• 单一同位素质量: 337.17902699
• SMILES: N1(C(=O)NC(C1=O)(C1CCNCC1)C)Cc1c2c(ccc1)cccc2
• Canonical SMILES: O=C1NC(C(=O)N1Cc1cccc2c1cccc2)(C)C1CCNCC1
• InChI: InChI=1S/C20H23N3O2/c1-20(16-9-11-21-12-10-16)18(24)23(19(25)22-20)13-15-7-4-6-14-5-2-3-8-17(14)15/h2-8,16,21H,9-13H2,1H3,(H,22,25)
• InChIKey: HFIYOJBZRYIVHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-3-(naphthalen-1-ylmethyl)-5-(piperidin-4-yl)imidazolidine-2,4-dione
• IUPAC传统名: 5-methyl-3-(naphthalen-1-ylmethyl)-5-(piperidin-4-yl)imidazolidine-2,4-dione
• 别名: 5-methyl-3-(1-naphthylmethyl)-5-piperidin-4-ylimidazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 11.872942
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.984637
• LogD (pH = 7.4): -0.3147361
• Log P: 2.1310604
• 摩尔折射率: 96.4386 cm^3
• 极化性: 38.740685 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.92
• LOG S: -4.15
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 3