5-(2-phenylethyl)-5-(piperidin-4-yl)-3-(1,3-thiazol-5-ylmethyl)imidazolidine-2,4-dione

• ChemBase编号: 782716
• 分子式: C20H24N4O2S
• 平均质量: 384.49516
• 单一同位素质量: 384.16199703
• SMILES: N1(C(=O)NC(C1=O)(CCc1ccccc1)C1CCNCC1)Cc1scnc1
• Canonical SMILES: O=C1NC(C(=O)N1Cc1cncs1)(CCc1ccccc1)C1CCNCC1
• InChI: InChI=1S/C20H24N4O2S/c25-18-20(16-7-10-21-11-8-16,9-6-15-4-2-1-3-5-15)23-19(26)24(18)13-17-12-22-14-27-17/h1-5,12,14,16,21H,6-11,13H2,(H,23,26)
• InChIKey: PUTXBXFHQMRNGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-phenylethyl)-5-(piperidin-4-yl)-3-(1,3-thiazol-5-ylmethyl)imidazolidine-2,4-dione
• IUPAC传统名: 5-(2-phenylethyl)-5-(piperidin-4-yl)-3-(1,3-thiazol-5-ylmethyl)imidazolidine-2,4-dione
• 别名: 5-(2-phenylethyl)-5-piperidin-4-yl-3-(1,3-thiazol-5-ylmethyl)imidazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 11.250239
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.0820428
• LogD (pH = 7.4): -0.4119124
• Log P: 1.8750196
• 摩尔折射率: 104.2009 cm^3
• 极化性: 40.455032 Å^3
• 极化表面积: 74.33 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: 4
• 质子供体: 2
• Log P: 2.03
• LOG S: -3.74
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 6