5-methyl-5-[1-(3-methylbutyl)piperidin-4-yl]-3-[2-(morpholin-4-yl)ethyl]imidazolidine-2,4-dione

• ChemBase编号: 596829
• 分子式: C20H36N4O3
• 平均质量: 380.52484
• 单一同位素质量: 380.27874103
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(CC1)CCC(C)C)C)CCN1CCOCC1
• Canonical SMILES: CC(CCN1CCC(CC1)C1(C)NC(=O)N(C1=O)CCN1CCOCC1)C
• InChI: InChI=1S/C20H36N4O3/c1-16(2)4-7-22-8-5-17(6-9-22)20(3)18(25)24(19(26)21-20)11-10-23-12-14-27-15-13-23/h16-17H,4-15H2,1-3H3,(H,21,26)
• InChIKey: KGBFKDGDOLLUTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-5-[1-(3-methylbutyl)piperidin-4-yl]-3-[2-(morpholin-4-yl)ethyl]imidazolidine-2,4-dione
• IUPAC传统名: 5-methyl-5-[1-(3-methylbutyl)piperidin-4-yl]-3-[2-(morpholin-4-yl)ethyl]imidazolidine-2,4-dione
• 别名: 5-methyl-5-[1-(3-methylbutyl)-4-piperidinyl]-3-[2-(4-morpholinyl)ethyl]-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.944889
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.791039
• LogD (pH = 7.4): -0.9211855
• Log P: 1.3166468
• 摩尔折射率: 106.1863 cm^3
• 极化性: 41.55312 Å^3
• 极化表面积: 65.12 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: 5
• 质子供体: 1
• Log P: 1.49
• LOG S: -2.15
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 6