5-{1-[(3-chloropyridin-4-yl)methyl]piperidin-4-yl}-5-(pyridin-2-yl)imidazolidine-2,4-dione

• ChemBase编号: 601389
• 分子式: C19H20ClN5O2
• 平均质量: 385.8474
• 单一同位素质量: 385.13055259
• SMILES: C1(C(=O)NC(=O)N1)(c1ncccc1)C1CCN(Cc2c(Cl)cncc2)CC1
• Canonical SMILES: O=C1NC(=O)C(N1)(C1CCN(CC1)Cc1ccncc1Cl)c1ccccn1
• InChI: InChI=1S/C19H20ClN5O2/c20-15-11-21-8-4-13(15)12-25-9-5-14(6-10-25)19(16-3-1-2-7-22-16)17(26)23-18(27)24-19/h1-4,7-8,11,14H,5-6,9-10,12H2,(H2,23,24,26,27)
• InChIKey: BIMZCXFOIMDLIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[(3-chloropyridin-4-yl)methyl]piperidin-4-yl}-5-(pyridin-2-yl)imidazolidine-2,4-dione
• IUPAC传统名: 5-{1-[(3-chloropyridin-4-yl)methyl]piperidin-4-yl}-5-(pyridin-2-yl)imidazolidine-2,4-dione
• 别名: 5-{1-[(3-chloropyridin-4-yl)methyl]piperidin-4-yl}-5-pyridin-2-ylimidazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 9.391607
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.51858175
• LogD (pH = 7.4): 1.0473399
• Log P: 1.3285971
• 摩尔折射率: 100.3694 cm^3
• 极化性: 39.10358 Å^3
• 极化表面积: 87.22 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: 5
• 质子供体: 2
• Log P: 0.96
• LOG S: -2.83
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 4