5-benzyl-5-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]imidazolidine-2,4-dione

• ChemBase编号: 329049
• 分子式: C26H27N3O2
• 平均质量: 413.51148
• 单一同位素质量: 413.21032712
• SMILES: N1C(=O)C(NC1=O)(C1CCN(Cc2cc3c(cc2)cccc3)CC1)Cc1ccccc1
• Canonical SMILES: O=C1NC(=O)C(N1)(Cc1ccccc1)C1CCN(CC1)Cc1ccc2c(c1)cccc2
• InChI: InChI=1S/C26H27N3O2/c30-24-26(28-25(31)27-24,17-19-6-2-1-3-7-19)23-12-14-29(15-13-23)18-20-10-11-21-8-4-5-9-22(21)16-20/h1-11,16,23H,12-15,17-18H2,(H2,27,28,30,31)
• InChIKey: UGOHQFFDBAZZKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-benzyl-5-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]imidazolidine-2,4-dione
• IUPAC传统名: 5-benzyl-5-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]imidazolidine-2,4-dione
• 别名: 5-benzyl-5-[1-(2-naphthylmethyl)-4-piperidinyl]-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 10.229698
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.88230073
• LogD (pH = 7.4): 2.5011418
• Log P: 3.7864132
• 摩尔折射率: 121.4556 cm^3
• 极化性: 48.363605 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.78
• LOG S: -4.54
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 5