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

• ChemBase编号: 573920
• 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)CC2CCCCC2)CC1)CCN(C)C
• Canonical SMILES: CN(CCN1C(=O)NC(C1=O)(CCc1ccccc1)C1CCN(CC1)C(=O)CC1CCCCC1)C
• InChI: InChI=1S/C28H42N4O3/c1-30(2)19-20-32-26(34)28(29-27(32)35,16-13-22-9-5-3-6-10-22)24-14-17-31(18-15-24)25(33)21-23-11-7-4-8-12-23/h3,5-6,9-10,23-24H,4,7-8,11-21H2,1-2H3,(H,29,35)
• InChIKey: ZPDRKNWTKWBFEZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.697155
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6603142
• LogD (pH = 7.4): 2.4074984
• Log P: 3.5541222
• 摩尔折射率: 137.9581 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: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.55
• LOG S: -5.63
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 8