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

• ChemBase编号: 384200
• 分子式: C28H36N4O4
• 平均质量: 492.60984
• 单一同位素质量: 492.27365565
• SMILES: N1(C(=O)NC(C1=O)(CCc1ccccc1)C1CCN(C(=O)COc2ccccc2)CC1)CCN(C)C
• Canonical SMILES: CN(CCN1C(=O)NC(C1=O)(CCc1ccccc1)C1CCN(CC1)C(=O)COc1ccccc1)C
• InChI: InChI=1S/C28H36N4O4/c1-30(2)19-20-32-26(34)28(29-27(32)35,16-13-22-9-5-3-6-10-22)23-14-17-31(18-15-23)25(33)21-36-24-11-7-4-8-12-24/h3-12,23H,13-21H2,1-2H3,(H,29,35)
• InChIKey: WDEKBEIOFHNJIQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.499856
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.124884516
• LogD (pH = 7.4): 1.6222799
• Log P: 2.768922
• 摩尔折射率: 138.1429 cm^3
• 极化性: 53.76241 Å^3
• 极化表面积: 82.19 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: 5
• 质子供体: 1
• Log P: 2.08
• LOG S: -4.5
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 9