3-(2-methoxyethyl)-5-(3-methylbutyl)-5-(piperidin-4-yl)imidazolidine-2,4-dione

• ChemBase编号: 729972
• 分子式: C16H29N3O3
• 平均质量: 311.41976
• 单一同位素质量: 311.2208918
• SMILES: N1(C(=O)NC(C1=O)(CCC(C)C)C1CCNCC1)CCOC
• Canonical SMILES: COCCN1C(=O)NC(C1=O)(CCC(C)C)C1CCNCC1
• InChI: InChI=1S/C16H29N3O3/c1-12(2)4-7-16(13-5-8-17-9-6-13)14(20)19(10-11-22-3)15(21)18-16/h12-13,17H,4-11H2,1-3H3,(H,18,21)
• InChIKey: MUUFQPYUAIZJOR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.849409
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.0468824
• LogD (pH = 7.4): -1.3769648
• Log P: 1.0650216
• 摩尔折射率: 84.6939 cm^3
• 极化性: 33.397778 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.81
• LOG S: -3.02
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 7