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

• ChemBase编号: 582130
• 分子式: C16H20ClN3O2
• 平均质量: 321.8019
• 单一同位素质量: 321.12440458
• SMILES: N1(C(=O)NC(C1=O)(C1CCNCC1)C)Cc1c(Cl)cccc1
• Canonical SMILES: O=C1NC(C(=O)N1Cc1ccccc1Cl)(C)C1CCNCC1
• InChI: InChI=1S/C16H20ClN3O2/c1-16(12-6-8-18-9-7-12)14(21)20(15(22)19-16)10-11-4-2-3-5-13(11)17/h2-5,12,18H,6-10H2,1H3,(H,19,22)
• InChIKey: SGGXRWQUANVFEH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.006311
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.3700352
• LogD (pH = 7.4): -0.6997595
• Log P: 1.4569855
• 摩尔折射率: 84.7932 cm^3
• 极化性: 33.120617 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.29
• LOG S: -3.5
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 3