5-[1-(2-methoxy-2-phenylacetyl)piperidin-4-yl]-5-methyl-3-[2-(morpholin-4-yl)ethyl]imidazolidine-2,4-dione

• ChemBase编号: 416105
• 分子式: C24H34N4O5
• 平均质量: 458.55056
• 单一同位素质量: 458.25292021
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)C(c2ccccc2)OC)CC1)C)CCN1CCOCC1
• Canonical SMILES: COC(C(=O)N1CCC(CC1)C1(C)NC(=O)N(C1=O)CCN1CCOCC1)c1ccccc1
• InChI: InChI=1S/C24H34N4O5/c1-24(22(30)28(23(31)25-24)13-12-26-14-16-33-17-15-26)19-8-10-27(11-9-19)21(29)20(32-2)18-6-4-3-5-7-18/h3-7,19-20H,8-17H2,1-2H3,(H,25,31)
• InChIKey: KIBSYKVBSIWTSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(2-methoxy-2-phenylacetyl)piperidin-4-yl]-5-methyl-3-[2-(morpholin-4-yl)ethyl]imidazolidine-2,4-dione
• IUPAC传统名: 5-[1-(2-methoxy-2-phenylacetyl)piperidin-4-yl]-5-methyl-3-[2-(morpholin-4-yl)ethyl]imidazolidine-2,4-dione
• 别名: 5-{1-[methoxy(phenyl)acetyl]-4-piperidinyl}-5-methyl-3-[2-(4-morpholinyl)ethyl]-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.531863
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.0017180734
• LogD (pH = 7.4): 0.6736745
• Log P: 0.6949309
• 摩尔折射率: 122.8466 cm^3
• 极化性: 47.865875 Å^3
• 极化表面积: 91.42 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.61
• LOG S: -3.16
• 极化表面积: 91.42 Å^2
• 可自由旋转的化学键: 6