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

• ChemBase编号: 844304
• 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)c2c(ccs2)C)CC1)CCN(C)C
• Canonical SMILES: CN(CCN1C(=O)NC(C1=O)(CCc1ccccc1)C1CCN(CC1)C(=O)c1sccc1C)C
• InChI: InChI=1S/C26H34N4O3S/c1-19-12-18-34-22(19)23(31)29-14-10-21(11-15-29)26(13-9-20-7-5-4-6-8-20)24(32)30(25(33)27-26)17-16-28(2)3/h4-8,12,18,21H,9-11,13-17H2,1-3H3,(H,27,33)
• InChIKey: VAKLHLWOPJRTDM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.53254
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6386889
• LogD (pH = 7.4): 2.385858
• Log P: 3.5324957
• 摩尔折射率: 134.7824 cm^3
• 极化性: 51.46367 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: -5.64
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 7