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

• ChemBase编号: 533165
• 分子式: C29H38N4O3
• 平均质量: 490.63702
• 单一同位素质量: 490.2943911
• SMILES: N1(C(=O)NC(C1=O)(CCc1ccccc1)C1CCN(C(=O)c2c(ccc(c2)C)C)CC1)CCN(C)C
• Canonical SMILES: CN(CCN1C(=O)NC(C1=O)(CCc1ccccc1)C1CCN(CC1)C(=O)c1cc(C)ccc1C)C
• InChI: InChI=1S/C29H38N4O3/c1-21-10-11-22(2)25(20-21)26(34)32-16-13-24(14-17-32)29(15-12-23-8-6-5-7-9-23)27(35)33(28(36)30-29)19-18-31(3)4/h5-11,20,24H,12-19H2,1-4H3,(H,30,36)
• InChIKey: NJKBZAGSAXATCH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.59298
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2392285
• LogD (pH = 7.4): 2.9864042
• Log P: 4.1330357
• 摩尔折射率: 142.9337 cm^3
• 极化性: 54.55163 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: 2.71
• LOG S: -6.3
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 7