5-[1-(2-phenylethyl)piperidin-4-yl]-5-(pyridin-3-yl)imidazolidine-2,4-dione

• ChemBase编号: 779202
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: C1(=O)NC(=O)NC1(c1cnccc1)C1CCN(CC1)CCc1ccccc1
• Canonical SMILES: O=C1NC(=O)C(N1)(C1CCN(CC1)CCc1ccccc1)c1cccnc1
• InChI: InChI=1S/C21H24N4O2/c26-19-21(24-20(27)23-19,18-7-4-11-22-15-18)17-9-13-25(14-10-17)12-8-16-5-2-1-3-6-16/h1-7,11,15,17H,8-10,12-14H2,(H2,23,24,26,27)
• InChIKey: QCGMIXLALGKMNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(2-phenylethyl)piperidin-4-yl]-5-(pyridin-3-yl)imidazolidine-2,4-dione
• IUPAC传统名: 5-[1-(2-phenylethyl)piperidin-4-yl]-5-(pyridin-3-yl)imidazolidine-2,4-dione
• 别名: 5-[1-(2-phenylethyl)piperidin-4-yl]-5-pyridin-3-ylimidazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 9.910806
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.3593298
• LogD (pH = 7.4): 0.2936107
• Log P: 1.4853718
• 摩尔折射率: 102.8485 cm^3
• 极化性: 39.842873 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: 2.13
• LOG S: -3.68
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 5