5-benzyl-5-(piperidin-4-yl)-3-(pyrazin-2-ylmethyl)imidazolidine-2,4-dione

• ChemBase编号: 453316
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: N1(C(=O)NC(C1=O)(Cc1ccccc1)C1CCNCC1)Cc1nccnc1
• Canonical SMILES: O=C1NC(C(=O)N1Cc1cnccn1)(Cc1ccccc1)C1CCNCC1
• InChI: InChI=1S/C20H23N5O2/c26-18-20(16-6-8-21-9-7-16,12-15-4-2-1-3-5-15)24-19(27)25(18)14-17-13-22-10-11-23-17/h1-5,10-11,13,16,21H,6-9,12,14H2,(H,24,27)
• InChIKey: JTTFTKCSFJODGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-benzyl-5-(piperidin-4-yl)-3-(pyrazin-2-ylmethyl)imidazolidine-2,4-dione
• IUPAC传统名: 5-benzyl-5-(piperidin-4-yl)-3-(pyrazin-2-ylmethyl)imidazolidine-2,4-dione
• 别名: 5-benzyl-5-piperidin-4-yl-3-(pyrazin-2-ylmethyl)imidazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 11.156678
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.6716433
• LogD (pH = 7.4): -2.0015106
• Log P: 0.24037924
• 摩尔折射率: 99.7714 cm^3
• 极化性: 39.034393 Å^3
• 极化表面积: 87.22 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: 5
• 质子供体: 2
• Log P: 0.89
• LOG S: -2.62
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 5