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

• ChemBase编号: 612860
• 分子式: C29H44N4O3
• 平均质量: 496.68466
• 单一同位素质量: 496.34134129
• SMILES: N1(C(=O)NC(C1=O)(CCc1ccccc1)C1CCN(C(=O)CCC2CCCCC2)CC1)CCN(C)C
• Canonical SMILES: CN(CCN1C(=O)NC(C1=O)(CCc1ccccc1)C1CCN(CC1)C(=O)CCC1CCCCC1)C
• InChI: InChI=1S/C29H44N4O3/c1-31(2)21-22-33-27(35)29(30-28(33)36,18-15-24-11-7-4-8-12-24)25-16-19-32(20-17-25)26(34)14-13-23-9-5-3-6-10-23/h4,7-8,11-12,23,25H,3,5-6,9-10,13-22H2,1-2H3,(H,30,36)
• InChIKey: OQFVURZXECJSDC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.666996
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1048832
• LogD (pH = 7.4): 2.8520644
• Log P: 3.9986908
• 摩尔折射率: 142.5591 cm^3
• 极化性: 55.650375 Å^3
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.08
• LOG S: -5.8
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 9