1,3-dimethyl-5-{2-oxo-2-[4-(2-phenylethyl)piperazin-1-yl]ethyl}imidazolidine-2,4-dione

• ChemBase编号: 372159
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: N1(C(=O)N(C(C1=O)CC(=O)N1CCN(CC1)CCc1ccccc1)C)C
• Canonical SMILES: CN1C(=O)N(C(C1=O)CC(=O)N1CCN(CC1)CCc1ccccc1)C
• InChI: InChI=1S/C19H26N4O3/c1-20-16(18(25)21(2)19(20)26)14-17(24)23-12-10-22(11-13-23)9-8-15-6-4-3-5-7-15/h3-7,16H,8-14H2,1-2H3
• InChIKey: AKTAAJGEJACZDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dimethyl-5-{2-oxo-2-[4-(2-phenylethyl)piperazin-1-yl]ethyl}imidazolidine-2,4-dione
• IUPAC传统名: 1,3-dimethyl-5-{2-oxo-2-[4-(2-phenylethyl)piperazin-1-yl]ethyl}imidazolidine-2,4-dione
• 别名: 1,3-dimethyl-5-{2-oxo-2-[4-(2-phenylethyl)-1-piperazinyl]ethyl}-2,4-imidazolidinedione

理论计算性质

Provided by Chembridge

• 极化表面积: 64.17 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 0
• Log P: 0.03
• LOG S: -3.15

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.181011
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.4246334
• LogD (pH = 7.4): 0.14671378
• Log P: 0.4247474
• 摩尔折射率: 98.4021 cm^3
• 极化性: 37.905895 Å^3
• 极化表面积: 64.17 Å^2