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

• ChemBase编号: 525886
• 分子式: C19H22N4O2S
• 平均质量: 370.46858
• 单一同位素质量: 370.14634696
• SMILES: N1(C(=O)NC(C1=O)(Cc1ccccc1)C1CCNCC1)Cc1nccs1
• Canonical SMILES: O=C1NC(C(=O)N1Cc1nccs1)(Cc1ccccc1)C1CCNCC1
• InChI: InChI=1S/C19H22N4O2S/c24-17-19(15-6-8-20-9-7-15,12-14-4-2-1-3-5-14)22-18(25)23(17)13-16-21-10-11-26-16/h1-5,10-11,15,20H,6-9,12-13H2,(H,22,25)
• InChIKey: PIFVUMLWHDMAFA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.1329365
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.5859952
• LogD (pH = 7.4): -0.9156616
• Log P: 1.3134605
• 摩尔折射率: 99.1428 cm^3
• 极化性: 38.618816 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: 2.75
• LOG S: -4.25
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 5