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

• ChemBase编号: 366878
• 分子式: C26H34N4O3S
• 平均质量: 482.63816
• 单一同位素质量: 482.23516197
• SMILES: N1(C(=O)NC(C1=O)(CCc1ccccc1)C1CCN(C(=O)c2sc(cc2)C)CC1)CCN(C)C
• Canonical SMILES: CN(CCN1C(=O)NC(C1=O)(CCc1ccccc1)C1CCN(CC1)C(=O)c1ccc(s1)C)C
• InChI: InChI=1S/C26H34N4O3S/c1-19-9-10-22(34-19)23(31)29-15-12-21(13-16-29)26(14-11-20-7-5-4-6-8-20)24(32)30(25(33)27-26)18-17-28(2)3/h4-10,21H,11-18H2,1-3H3,(H,27,33)
• InChIKey: DBDSLJCGQHEWAN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.422078
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.77112883
• LogD (pH = 7.4): 2.5182843
• Log P: 3.664935
• 摩尔折射率: 134.7975 cm^3
• 极化性: 51.467354 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: 1.99
• LOG S: -5.87
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 7