3-[2-(dimethylamino)ethyl]-5-{1-[3-(furan-2-yl)benzoyl]piperidin-4-yl}-5-(3-methylbutyl)imidazolidine-2,4-dione

• ChemBase编号: 387988
• 分子式: C28H38N4O4
• 平均质量: 494.62572
• 单一同位素质量: 494.28930572
• SMILES: N1(C(=O)NC(C1=O)(CCC(C)C)C1CCN(C(=O)c2cc(c3occc3)ccc2)CC1)CCN(C)C
• Canonical SMILES: CC(CCC1(NC(=O)N(C1=O)CCN(C)C)C1CCN(CC1)C(=O)c1cccc(c1)c1ccco1)C
• InChI: InChI=1S/C28H38N4O4/c1-20(2)10-13-28(26(34)32(27(35)29-28)17-16-30(3)4)23-11-14-31(15-12-23)25(33)22-8-5-7-21(19-22)24-9-6-18-36-24/h5-9,18-20,23H,10-17H2,1-4H3,(H,29,35)
• InChIKey: HLTHZASUIFPKOA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.68236
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5176414
• LogD (pH = 7.4): 2.2648232
• Log P: 3.4114487
• 摩尔折射率: 139.433 cm^3
• 极化性: 54.76788 Å^3
• 极化表面积: 86.1 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: 5
• 质子供体: 1
• Log P: 3.03
• LOG S: -6.08
• 极化表面积: 86.1 Å^2
• 可自由旋转的化学键: 7