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

• ChemBase编号: 748217
• 分子式: C18H18ClN5O2
• 平均质量: 371.82082
• 单一同位素质量: 371.11490252
• SMILES: C1(=O)NC(=O)NC1(c1cnccc1)C1CCN(c2ncccc2Cl)CC1
• Canonical SMILES: O=C1NC(=O)C(N1)(C1CCN(CC1)c1ncccc1Cl)c1cccnc1
• InChI: InChI=1S/C18H18ClN5O2/c19-14-4-2-8-21-15(14)24-9-5-12(6-10-24)18(13-3-1-7-20-11-13)16(25)22-17(26)23-18/h1-4,7-8,11-12H,5-6,9-10H2,(H2,22,23,25,26)
• InChIKey: FYGMDNCMTGOWIK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.447579
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.5811415
• LogD (pH = 7.4): 1.6983407
• Log P: 1.7038513
• 摩尔折射率: 96.9408 cm^3
• 极化性: 36.900497 Å^3
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.95
• LOG S: -3.58
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 3