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

• ChemBase编号: 549121
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: N1(C(=O)NC(C1=O)(CCc1ccccc1)C1CCNCC1)Cc1nccnc1
• Canonical SMILES: O=C1NC(C(=O)N1Cc1cnccn1)(CCc1ccccc1)C1CCNCC1
• InChI: InChI=1S/C21H25N5O2/c27-19-21(17-7-10-22-11-8-17,9-6-16-4-2-1-3-5-16)25-20(28)26(19)15-18-14-23-12-13-24-18/h1-5,12-14,17,22H,6-11,15H2,(H,25,28)
• InChIKey: PIJXNAHEHNKUPP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.270727
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.2270813
• LogD (pH = 7.4): -1.5570284
• Log P: 0.7388454
• 摩尔折射率: 104.3724 cm^3
• 极化性: 40.873913 Å^3
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.31
• LOG S: -3.08
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 6