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

• ChemBase编号: 322299
• 分子式: C27H34N4O3
• 平均质量: 462.58386
• 单一同位素质量: 462.26309097
• SMILES: N1(C(=O)NC(C1=O)(CCc1ccccc1)C1CCN(C(=O)c2ccccc2)CC1)CCN(C)C
• Canonical SMILES: CN(CCN1C(=O)NC(C1=O)(CCc1ccccc1)C1CCN(CC1)C(=O)c1ccccc1)C
• InChI: InChI=1S/C27H34N4O3/c1-29(2)19-20-31-25(33)27(28-26(31)34,16-13-21-9-5-3-6-10-21)23-14-17-30(18-15-23)24(32)22-11-7-4-8-12-22/h3-12,23H,13-20H2,1-2H3,(H,28,34)
• InChIKey: BRVPYEFGYQSIBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1-benzoylpiperidin-4-yl)-3-[2-(dimethylamino)ethyl]-5-(2-phenylethyl)imidazolidine-2,4-dione
• IUPAC传统名: 5-(1-benzoylpiperidin-4-yl)-3-[2-(dimethylamino)ethyl]-5-(2-phenylethyl)imidazolidine-2,4-dione
• 别名: 5-(1-benzoyl-4-piperidinyl)-3-[2-(dimethylamino)ethyl]-5-(2-phenylethyl)-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.595782
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.21238583
• LogD (pH = 7.4): 1.959561
• Log P: 3.106193
• 摩尔折射率: 132.8513 cm^3
• 极化性: 51.02249 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: 1.72
• LOG S: -5.37
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 7