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

• ChemBase编号: 486395
• 分子式: C28H42N4O3
• 平均质量: 482.65808
• 单一同位素质量: 482.32569122
• SMILES: N1(C(=O)NC(C1=O)(CCc1ccccc1)C1CCN(C(=O)C2(C)CCCCC2)CC1)CCN(C)C
• Canonical SMILES: CN(CCN1C(=O)NC(C1=O)(CCc1ccccc1)C1CCN(CC1)C(=O)C1(C)CCCCC1)C
• InChI: InChI=1S/C28H42N4O3/c1-27(15-8-5-9-16-27)24(33)31-18-13-23(14-19-31)28(17-12-22-10-6-4-7-11-22)25(34)32(26(35)29-28)21-20-30(2)3/h4,6-7,10-11,23H,5,8-9,12-21H2,1-3H3,(H,29,35)
• InChIKey: NLUKZLGFHOXIIL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.791223
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0277222
• LogD (pH = 7.4): 2.7749176
• Log P: 3.921535
• 摩尔折射率: 137.884 cm^3
• 极化性: 53.809124 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: 2.45
• LOG S: -4.99
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 7