4-(2,4-dioxoimidazolidin-1-yl)-N-(2-methoxyethyl)-N-(1-methylpiperidin-4-yl)benzamide

• ChemBase编号: 573563
• 分子式: C19H26N4O4
• 平均质量: 374.43414
• 单一同位素质量: 374.19540533
• SMILES: C1(=O)NC(=O)CN1c1ccc(C(=O)N(C2CCN(CC2)C)CCOC)cc1
• Canonical SMILES: COCCN(C(=O)c1ccc(cc1)N1CC(=O)NC1=O)C1CCN(CC1)C
• InChI: InChI=1S/C19H26N4O4/c1-21-9-7-16(8-10-21)22(11-12-27-2)18(25)14-3-5-15(6-4-14)23-13-17(24)20-19(23)26/h3-6,16H,7-13H2,1-2H3,(H,20,24,26)
• InChIKey: HTNZFXJNBMGTOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,4-dioxoimidazolidin-1-yl)-N-(2-methoxyethyl)-N-(1-methylpiperidin-4-yl)benzamide
• IUPAC传统名: 4-(2,4-dioxoimidazolidin-1-yl)-N-(2-methoxyethyl)-N-(1-methylpiperidin-4-yl)benzamide
• 别名: 4-(2,4-dioxoimidazolidin-1-yl)-N-(2-methoxyethyl)-N-(1-methylpiperidin-4-yl)benzamide

理论计算性质

JChem

• Acid pKa: 9.155293
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.1185918
• LogD (pH = 7.4): -1.3676928
• Log P: -0.65973026
• 摩尔折射率: 101.0868 cm^3
• 极化性: 38.472076 Å^3
• 极化表面积: 82.19 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: 5
• 质子供体: 1
• Log P: -0.57
• LOG S: -2.75
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 6