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

• ChemBase编号: 425598
• 分子式: C17H19N5O2S
• 平均质量: 357.43006
• 单一同位素质量: 357.12594587
• SMILES: N1(C(=O)C(NC1=O)(c1cnccc1)C1CCNCC1)Cc1nccs1
• Canonical SMILES: O=C1NC(C(=O)N1Cc1nccs1)(C1CCNCC1)c1cccnc1
• InChI: InChI=1S/C17H19N5O2S/c23-15-17(12-3-6-18-7-4-12,13-2-1-5-19-10-13)21-16(24)22(15)11-14-20-8-9-25-14/h1-2,5,8-10,12,18H,3-4,6-7,11H2,(H,21,24)
• InChIKey: HZSAGVNDHLHEOP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.505963
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.1494832
• LogD (pH = 7.4): -2.4212809
• Log P: -0.3625864
• 摩尔折射率: 92.2309 cm^3
• 极化性: 35.909096 Å^3
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.65
• LOG S: -3.21
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 4