3-[(6-chloropyridin-3-yl)methyl]-5-(piperidin-4-yl)-5-(pyridin-2-yl)imidazolidine-2,4-dione

• ChemBase编号: 739954
• 分子式: C19H20ClN5O2
• 平均质量: 385.8474
• 单一同位素质量: 385.13055259
• SMILES: N1(C(=O)C(NC1=O)(c1ncccc1)C1CCNCC1)Cc1cnc(Cl)cc1
• Canonical SMILES: Clc1ccc(cn1)CN1C(=O)NC(C1=O)(C1CCNCC1)c1ccccn1
• InChI: InChI=1S/C19H20ClN5O2/c20-16-5-4-13(11-23-16)12-25-17(26)19(24-18(25)27,14-6-9-21-10-7-14)15-3-1-2-8-22-15/h1-5,8,11,14,21H,6-7,9-10,12H2,(H,24,27)
• InChIKey: HSLPTGDJIFZNEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(6-chloropyridin-3-yl)methyl]-5-(piperidin-4-yl)-5-(pyridin-2-yl)imidazolidine-2,4-dione
• IUPAC传统名: 3-[(6-chloropyridin-3-yl)methyl]-5-(piperidin-4-yl)-5-(pyridin-2-yl)imidazolidine-2,4-dione
• 别名: 3-[(6-chloropyridin-3-yl)methyl]-5-piperidin-4-yl-5-pyridin-2-ylimidazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 9.584533
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.8377148
• LogD (pH = 7.4): -1.1575276
• Log P: 0.6468606
• 摩尔折射率: 101.0327 cm^3
• 极化性: 39.145706 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: 1.43
• LOG S: -3.23
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 4