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

• ChemBase编号: 623625
• 分子式: C21H23ClN4O2
• 平均质量: 398.88592
• 单一同位素质量: 398.15095368
• SMILES: N1(C(=O)NC(C1=O)(Cc1c(Cl)cccc1)C1CCNCC1)Cc1cnccc1
• Canonical SMILES: O=C1NC(C(=O)N1Cc1cccnc1)(Cc1ccccc1Cl)C1CCNCC1
• InChI: InChI=1S/C21H23ClN4O2/c22-18-6-2-1-5-16(18)12-21(17-7-10-23-11-8-17)19(27)26(20(28)25-21)14-15-4-3-9-24-13-15/h1-6,9,13,17,23H,7-8,10-12,14H2,(H,25,28)
• InChIKey: OEGRKTJJCYCYIW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.796058
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.0030886
• LogD (pH = 7.4): -0.2618058
• Log P: 1.8553987
• 摩尔折射率: 107.2553 cm^3
• 极化性: 41.79923 Å^3
• 极化表面积: 74.33 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: 2.49
• LOG S: -2.93
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 5