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

• ChemBase编号: 422475
• 分子式: C23H42N4O3
• 平均质量: 422.60458
• 单一同位素质量: 422.32569122
• SMILES: N1(C(=O)NC(C1=O)(CCC(C)C)C1CCN(C(=O)CC(CC)C)CC1)CCN(C)C
• Canonical SMILES: CCC(CC(=O)N1CCC(CC1)C1(CCC(C)C)NC(=O)N(C1=O)CCN(C)C)C
• InChI: InChI=1S/C23H42N4O3/c1-7-18(4)16-20(28)26-12-9-19(10-13-26)23(11-8-17(2)3)21(29)27(22(30)24-23)15-14-25(5)6/h17-19H,7-16H2,1-6H3,(H,24,30)
• InChIKey: PXMNMSVHHDXCGL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.856134
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.16731343
• LogD (pH = 7.4): 1.5798794
• Log P: 2.7264946
• 摩尔折射率: 119.6129 cm^3
• 极化性: 46.79119 Å^3
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.92
• LOG S: -4.26
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 7