5-benzyl-5-(1-{2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetyl}piperidin-4-yl)imidazolidine-2,4-dione

• ChemBase编号: 473954
• 分子式: C21H24N4O3S2
• 平均质量: 444.57026
• 单一同位素质量: 444.12898265
• SMILES: N1C(=O)C(NC1=O)(C1CCN(C(=O)CSc2nc(cs2)C)CC1)Cc1ccccc1
• Canonical SMILES: O=C1NC(=O)C(N1)(Cc1ccccc1)C1CCN(CC1)C(=O)CSc1scc(n1)C
• InChI: InChI=1S/C21H24N4O3S2/c1-14-12-29-20(22-14)30-13-17(26)25-9-7-16(8-10-25)21(18(27)23-19(28)24-21)11-15-5-3-2-4-6-15/h2-6,12,16H,7-11,13H2,1H3,(H2,23,24,27,28)
• InChIKey: QBJCOOQTRJCFRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-benzyl-5-(1-{2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetyl}piperidin-4-yl)imidazolidine-2,4-dione
• IUPAC传统名: 5-benzyl-5-(1-{2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetyl}piperidin-4-yl)imidazolidine-2,4-dione
• 别名: 5-benzyl-5-(1-{[(4-methyl-1,3-thiazol-2-yl)thio]acetyl}-4-piperidinyl)-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 10.153735
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0309508
• LogD (pH = 7.4): 2.0302436
• Log P: 2.0310004
• 摩尔折射率: 116.3426 cm^3
• 极化性: 45.01507 Å^3
• 极化表面积: 91.4 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: 1.48
• LOG S: -4.79
• 极化表面积: 91.4 Å^2
• 可自由旋转的化学键: 6