3-[2-(dimethylamino)ethyl]-5-[1-(4-methyl-2-oxopentanoyl)piperidin-4-yl]-5-(2-phenylethyl)imidazolidine-2,4-dione

• ChemBase编号: 367731
• 分子式: C26H38N4O4
• 平均质量: 470.60432
• 单一同位素质量: 470.28930572
• SMILES: N1(C(=O)NC(C1=O)(CCc1ccccc1)C1CCN(C(=O)C(=O)CC(C)C)CC1)CCN(C)C
• Canonical SMILES: CC(CC(=O)C(=O)N1CCC(CC1)C1(CCc2ccccc2)NC(=O)N(C1=O)CCN(C)C)C
• InChI: InChI=1S/C26H38N4O4/c1-19(2)18-22(31)23(32)29-14-11-21(12-15-29)26(13-10-20-8-6-5-7-9-20)24(33)30(25(34)27-26)17-16-28(3)4/h5-9,19,21H,10-18H2,1-4H3,(H,27,34)
• InChIKey: RZUWUHFVRPMBRA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.534028
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.07955502
• LogD (pH = 7.4): 1.8267238
• Log P: 2.9733617
• 摩尔折射率: 131.3033 cm^3
• 极化性: 50.93847 Å^3
• 极化表面积: 90.03 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: 5
• 质子供体: 1
• Log P: 1.71
• LOG S: -4.75
• 极化表面积: 90.03 Å^2
• 可自由旋转的化学键: 8