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

• ChemBase编号: 749801
• 分子式: C21H26N4O2S
• 平均质量: 398.52174
• 单一同位素质量: 398.17764709
• SMILES: N1(C(=O)NC(C1=O)(C1CCNCC1)CCCc1ccccc1)Cc1nccs1
• Canonical SMILES: O=C1NC(C(=O)N1Cc1nccs1)(CCCc1ccccc1)C1CCNCC1
• InChI: InChI=1S/C21H26N4O2S/c26-19-21(17-8-11-22-12-9-17,10-4-7-16-5-2-1-3-6-16)24-20(27)25(19)15-18-23-13-14-28-18/h1-3,5-6,13-14,17,22H,4,7-12,15H2,(H,24,27)
• InChIKey: NQDNRHGYPXCYOR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.323648
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.69686854
• LogD (pH = 7.4): -0.026657116
• Log P: 2.2907896
• 摩尔折射率: 108.3448 cm^3
• 极化性: 42.219044 Å^3
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.62
• LOG S: -5.2
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 7