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

• ChemBase编号: 423093
• 分子式: C28H44N4O3
• 平均质量: 484.67396
• 单一同位素质量: 484.34134129
• SMILES: N1(C(=O)NC(C1=O)(CCC(C)C)C1CCN(C(=O)c2ccc(C(C)(C)C)cc2)CC1)CCN(C)C
• Canonical SMILES: CC(CCC1(NC(=O)N(C1=O)CCN(C)C)C1CCN(CC1)C(=O)c1ccc(cc1)C(C)(C)C)C
• InChI: InChI=1S/C28H44N4O3/c1-20(2)12-15-28(25(34)32(26(35)29-28)19-18-30(6)7)23-13-16-31(17-14-23)24(33)21-8-10-22(11-9-21)27(3,4)5/h8-11,20,23H,12-19H2,1-7H3,(H,29,35)
• InChIKey: YINAPUNMWHPOOX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.662278
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3552257
• LogD (pH = 7.4): 3.1024055
• Log P: 4.249033
• 摩尔折射率: 140.5718 cm^3
• 极化性: 54.239925 Å^3
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.58
• LOG S: -6.22
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 7