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

• ChemBase编号: 532480
• 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)Cc2c(C)cccc2)CC1)CCN(C)C
• Canonical SMILES: CN(CCN1C(=O)NC(C1=O)(CCc1ccccc1)C1CCN(CC1)C(=O)Cc1ccccc1C)C
• InChI: InChI=1S/C29H38N4O3/c1-22-9-7-8-12-24(22)21-26(34)32-17-14-25(15-18-32)29(16-13-23-10-5-4-6-11-23)27(35)33(28(36)30-29)20-19-31(2)3/h4-12,25H,13-21H2,1-3H3,(H,30,36)
• InChIKey: BLCWMFCVCCTYHN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.631085
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.70597255
• LogD (pH = 7.4): 2.453151
• Log P: 3.5997798
• 摩尔折射率: 141.9439 cm^3
• 极化性: 54.845505 Å^3
• 极化表面积: 72.96 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: 4
• 质子供体: 1
• Log P: 4.08
• LOG S: -5.51
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 8