5-(3-{4-[(3-methylphenyl)methyl]-3-oxopiperazin-1-yl}-3-oxopropyl)imidazolidine-2,4-dione

• ChemBase编号: 443770
• 分子式: C18H22N4O4
• 平均质量: 358.39168
• 单一同位素质量: 358.1641052
• SMILES: N1C(=O)NC(C1=O)CCC(=O)N1CC(=O)N(Cc2cc(ccc2)C)CC1
• Canonical SMILES: O=C1NC(=O)C(N1)CCC(=O)N1CCN(C(=O)C1)Cc1cccc(c1)C
• InChI: InChI=1S/C18H22N4O4/c1-12-3-2-4-13(9-12)10-21-7-8-22(11-16(21)24)15(23)6-5-14-17(25)20-18(26)19-14/h2-4,9,14H,5-8,10-11H2,1H3,(H2,19,20,25,26)
• InChIKey: KRGLUEVQDKGRIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-{4-[(3-methylphenyl)methyl]-3-oxopiperazin-1-yl}-3-oxopropyl)imidazolidine-2,4-dione
• IUPAC传统名: 5-(3-{4-[(3-methylphenyl)methyl]-3-oxopiperazin-1-yl}-3-oxopropyl)imidazolidine-2,4-dione
• 别名: 5-{3-[4-(3-methylbenzyl)-3-oxo-1-piperazinyl]-3-oxopropyl}-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 9.6369705
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.4094664
• LogD (pH = 7.4): -0.41191566
• Log P: -0.40943503
• 摩尔折射率: 93.331 cm^3
• 极化性: 35.802727 Å^3
• 极化表面积: 98.82 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.48
• LOG S: -2.71
• 极化表面积: 98.82 Å^2
• 可自由旋转的化学键: 5