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

• ChemBase编号: 356425
• 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(c(ccc2)C)C)CC1)CCN(C)C
• Canonical SMILES: CN(CCN1C(=O)NC(C1=O)(CCc1ccccc1)C1CCN(CC1)C(=O)c1cccc(c1C)C)C
• InChI: InChI=1S/C29H38N4O3/c1-21-9-8-12-25(22(21)2)26(34)32-17-14-24(15-18-32)29(16-13-23-10-6-5-7-11-23)27(35)33(28(36)30-29)20-19-31(3)4/h5-12,24H,13-20H2,1-4H3,(H,30,36)
• InChIKey: BTKOJBNOCDVLKD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.594207
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2392285
• LogD (pH = 7.4): 2.9864044
• Log P: 4.1330357
• 摩尔折射率: 142.9337 cm^3
• 极化性: 54.551865 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: 2.66
• LOG S: -6.16
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 7