3-[2-(dimethylamino)ethyl]-5-{1-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]piperidin-4-yl}-5-(2-phenylethyl)imidazolidine-2,4-dione

• ChemBase编号: 480863
• 分子式: C26H35N5O3S
• 平均质量: 497.6528
• 单一同位素质量: 497.24606101
• SMILES: N1(C(=O)NC(C1=O)(CCc1ccccc1)C1CCN(C(=O)Cc2nc(sc2)C)CC1)CCN(C)C
• Canonical SMILES: CN(CCN1C(=O)NC(C1=O)(CCc1ccccc1)C1CCN(CC1)C(=O)Cc1csc(n1)C)C
• InChI: InChI=1S/C26H35N5O3S/c1-19-27-22(18-35-19)17-23(32)30-13-10-21(11-14-30)26(12-9-20-7-5-4-6-8-20)24(33)31(25(34)28-26)16-15-29(2)3/h4-8,18,21H,9-17H2,1-3H3,(H,28,34)
• InChIKey: GVXZMDDEDVPKJX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.383592
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.64109725
• LogD (pH = 7.4): 1.107393
• Log P: 2.2540662
• 摩尔折射率: 136.1798 cm^3
• 极化性: 52.638657 Å^3
• 极化表面积: 85.85 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: 2.48
• LOG S: -5.08
• 极化表面积: 85.85 Å^2
• 可自由旋转的化学键: 8