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

• ChemBase编号: 775231
• 分子式: C23H36N4O3S
• 平均质量: 448.62194
• 单一同位素质量: 448.25081203
• SMILES: N1(C(=O)NC(C1=O)(CCC(C)C)C1CCN(C(=O)c2c(ccs2)C)CC1)CCN(C)C
• Canonical SMILES: CC(CCC1(NC(=O)N(C1=O)CCN(C)C)C1CCN(CC1)C(=O)c1sccc1C)C
• InChI: InChI=1S/C23H36N4O3S/c1-16(2)6-10-23(21(29)27(22(30)24-23)14-13-25(4)5)18-7-11-26(12-8-18)20(28)19-17(3)9-15-31-19/h9,15-16,18H,6-8,10-14H2,1-5H3,(H,24,30)
• InChIKey: HAZZFPANCUZRHN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.593387
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.23647256
• LogD (pH = 7.4): 1.9836464
• Log P: 3.1302795
• 摩尔折射率: 123.837 cm^3
• 极化性: 47.41222 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: 2.03
• LOG S: -4.98
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 6