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

• ChemBase编号: 744387
• 分子式: C17H26N4O2S
• 平均质量: 350.47894
• 单一同位素质量: 350.17764709
• SMILES: N1(C(=O)NC(C1=O)(CCC(C)C)C1CCNCC1)Cc1scnc1
• Canonical SMILES: CC(CCC1(NC(=O)N(C1=O)Cc1cncs1)C1CCNCC1)C
• InChI: InChI=1S/C17H26N4O2S/c1-12(2)3-6-17(13-4-7-18-8-5-13)15(22)21(16(23)20-17)10-14-9-19-11-24-14/h9,11-13,18H,3-8,10H2,1-2H3,(H,20,23)
• InChIKey: NLOFXDHGLCCWKX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.290285
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.4842597
• LogD (pH = 7.4): -0.8141382
• Log P: 1.4874657
• 摩尔折射率: 93.2555 cm^3
• 极化性: 36.407455 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: 1.85
• LOG S: -3.33
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 6