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

• ChemBase编号: 826769
• 分子式: C25H33N5O3S
• 平均质量: 483.62622
• 单一同位素质量: 483.23041094
• SMILES: N1(C(=O)NC(C1=O)(CCc1ccccc1)C1CCN(C(=O)Cc2ncsc2)CC1)CCN(C)C
• Canonical SMILES: CN(CCN1C(=O)NC(C1=O)(CCc1ccccc1)C1CCN(CC1)C(=O)Cc1cscn1)C
• InChI: InChI=1S/C25H33N5O3S/c1-28(2)14-15-30-23(32)25(27-24(30)33,11-8-19-6-4-3-5-7-19)20-9-12-29(13-10-20)22(31)16-21-17-34-18-26-21/h3-7,17-18,20H,8-16H2,1-2H3,(H,27,33)
• InChIKey: JWELYKLVVPCBEL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.326584
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.7630037
• LogD (pH = 7.4): 0.9843341
• Log P: 2.1310015
• 摩尔折射率: 131.7391 cm^3
• 极化性: 50.882023 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: 1.98
• LOG S: -4.44
• 极化表面积: 85.85 Å^2
• 可自由旋转的化学键: 8