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

• ChemBase编号: 359968
• 分子式: C23H40N4O3
• 平均质量: 420.5887
• 单一同位素质量: 420.31004116
• SMILES: N1(C(=O)NC(C1=O)(CCC(C)C)C1CCN(C(=O)C2CCCC2)CC1)CCN(C)C
• Canonical SMILES: CC(CCC1(NC(=O)N(C1=O)CCN(C)C)C1CCN(CC1)C(=O)C1CCCC1)C
• InChI: InChI=1S/C23H40N4O3/c1-17(2)9-12-23(21(29)27(22(30)24-23)16-15-25(3)4)19-10-13-26(14-11-19)20(28)18-7-5-6-8-18/h17-19H,5-16H2,1-4H3,(H,24,30)
• InChIKey: OSIYPBXVKXSKRT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.89453
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.3750725
• LogD (pH = 7.4): 1.3721225
• Log P: 2.518736
• 摩尔折射率: 117.8366 cm^3
• 极化性: 46.066994 Å^3
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.41
• LOG S: -3.9
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 6