5-[(2-chlorophenyl)methyl]-5-(piperidin-4-yl)-3-(1,3-thiazol-5-ylmethyl)imidazolidine-2,4-dione

• ChemBase编号: 390765
• 分子式: C19H21ClN4O2S
• 平均质量: 404.91364
• 单一同位素质量: 404.10737461
• SMILES: N1(C(=O)NC(C1=O)(Cc1c(Cl)cccc1)C1CCNCC1)Cc1scnc1
• Canonical SMILES: O=C1NC(C(=O)N1Cc1cncs1)(Cc1ccccc1Cl)C1CCNCC1
• InChI: InChI=1S/C19H21ClN4O2S/c20-16-4-2-1-3-13(16)9-19(14-5-7-21-8-6-14)17(25)24(18(26)23-19)11-15-10-22-12-27-15/h1-4,10,12,14,21H,5-9,11H2,(H,23,26)
• InChIKey: KVRXOIOFGHDTEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(2-chlorophenyl)methyl]-5-(piperidin-4-yl)-3-(1,3-thiazol-5-ylmethyl)imidazolidine-2,4-dione
• IUPAC传统名: 5-[(2-chlorophenyl)methyl]-5-(piperidin-4-yl)-3-(1,3-thiazol-5-ylmethyl)imidazolidine-2,4-dione
• 别名: 5-(2-chlorobenzyl)-5-piperidin-4-yl-3-(1,3-thiazol-5-ylmethyl)imidazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 10.632324
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.92247665
• LogD (pH = 7.4): -0.25135055
• Log P: 1.798032
• 摩尔折射率: 104.4047 cm^3
• 极化性: 40.523106 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: 2.2
• LOG S: -4.03
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 5