5-{3-[4-(4-methylpyridin-2-yl)piperazin-1-yl]-3-oxopropyl}imidazolidine-2,4-dione

• ChemBase编号: 835247
• 分子式: C16H21N5O3
• 平均质量: 331.36964
• 单一同位素质量: 331.16443956
• SMILES: N1C(=O)NC(C1=O)CCC(=O)N1CCN(c2nccc(c2)C)CC1
• Canonical SMILES: O=C(N1CCN(CC1)c1nccc(c1)C)CCC1NC(=O)NC1=O
• InChI: InChI=1S/C16H21N5O3/c1-11-4-5-17-13(10-11)20-6-8-21(9-7-20)14(22)3-2-12-15(23)19-16(24)18-12/h4-5,10,12H,2-3,6-9H2,1H3,(H2,18,19,23,24)
• InChIKey: NQHJCNOHWPYNCE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.638042
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.2586957
• LogD (pH = 7.4): -0.17461997
• Log P: 0.034248866
• 摩尔折射率: 87.6924 cm^3
• 极化性: 32.99755 Å^3
• 极化表面积: 94.64 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.89
• LOG S: -2.17
• 极化表面积: 94.64 Å^2
• 可自由旋转的化学键: 4