5-{1-[3-(4-methylphenyl)propanoyl]piperidin-4-yl}-5-propyl-3-[2-(thiophen-2-yl)ethyl]imidazolidine-2,4-dione

• ChemBase编号: 406512
• 分子式: C27H35N3O3S
• 平均质量: 481.6501
• 单一同位素质量: 481.239913
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)CCc2ccc(cc2)C)CC1)CCC)CCc1sccc1
• Canonical SMILES: CCCC1(NC(=O)N(C1=O)CCc1cccs1)C1CCN(CC1)C(=O)CCc1ccc(cc1)C
• InChI: InChI=1S/C27H35N3O3S/c1-3-15-27(25(32)30(26(33)28-27)18-14-23-5-4-19-34-23)22-12-16-29(17-13-22)24(31)11-10-21-8-6-20(2)7-9-21/h4-9,19,22H,3,10-18H2,1-2H3,(H,28,33)
• InChIKey: WKQKUXFSVGUUOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[3-(4-methylphenyl)propanoyl]piperidin-4-yl}-5-propyl-3-[2-(thiophen-2-yl)ethyl]imidazolidine-2,4-dione
• IUPAC传统名: 5-{1-[3-(4-methylphenyl)propanoyl]piperidin-4-yl}-5-propyl-3-[2-(thiophen-2-yl)ethyl]imidazolidine-2,4-dione
• 别名: 5-{1-[3-(4-methylphenyl)propanoyl]-4-piperidinyl}-5-propyl-3-[2-(2-thienyl)ethyl]-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.520156
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.817915
• LogD (pH = 7.4): 4.817883
• Log P: 4.8179154
• 摩尔折射率: 134.7987 cm^3
• 极化性: 51.9769 Å^3
• 极化表面积: 69.72 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: 3
• 质子供体: 1
• Log P: 3.87
• LOG S: -7.27
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 7