3-(2-phenylethyl)-5-(piperidin-4-yl)-5-(pyridin-3-yl)imidazolidine-2,4-dione

• ChemBase编号: 409207
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: N1(C(=O)C(NC1=O)(c1cnccc1)C1CCNCC1)CCc1ccccc1
• Canonical SMILES: O=C1NC(C(=O)N1CCc1ccccc1)(C1CCNCC1)c1cccnc1
• InChI: InChI=1S/C21H24N4O2/c26-19-21(17-8-12-22-13-9-17,18-7-4-11-23-15-18)24-20(27)25(19)14-10-16-5-2-1-3-6-16/h1-7,11,15,17,22H,8-10,12-14H2,(H,24,27)
• InChIKey: DWHIBFOUWUFJOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-phenylethyl)-5-(piperidin-4-yl)-5-(pyridin-3-yl)imidazolidine-2,4-dione
• IUPAC传统名: 3-(2-phenylethyl)-5-(piperidin-4-yl)-5-(pyridin-3-yl)imidazolidine-2,4-dione
• 别名: 3-(2-phenylethyl)-5-piperidin-4-yl-5-pyridin-3-ylimidazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 11.045174
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.5926459
• LogD (pH = 7.4): -0.8652081
• Log P: 1.3127254
• 摩尔折射率: 102.4505 cm^3
• 极化性: 39.919025 Å^3
• 极化表面积: 74.33 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: 4
• 质子供体: 2
• Log P: 2.59
• LOG S: -4.07
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 5