3-[(1-methyl-1H-pyrazol-4-yl)methyl]-5-(2-phenylethyl)-5-(piperidin-4-yl)imidazolidine-2,4-dione

• ChemBase编号: 385858
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: N1(C(=O)NC(C1=O)(CCc1ccccc1)C1CCNCC1)Cc1cn(nc1)C
• Canonical SMILES: Cn1ncc(c1)CN1C(=O)NC(C1=O)(CCc1ccccc1)C1CCNCC1
• InChI: InChI=1S/C21H27N5O2/c1-25-14-17(13-23-25)15-26-19(27)21(24-20(26)28,18-8-11-22-12-9-18)10-7-16-5-3-2-4-6-16/h2-6,13-14,18,22H,7-12,15H2,1H3,(H,24,28)
• InChIKey: OPLGPHLHKPDLQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1-methyl-1H-pyrazol-4-yl)methyl]-5-(2-phenylethyl)-5-(piperidin-4-yl)imidazolidine-2,4-dione
• IUPAC传统名: 3-[(1-methylpyrazol-4-yl)methyl]-5-(2-phenylethyl)-5-(piperidin-4-yl)imidazolidine-2,4-dione
• 别名: 3-[(1-methyl-1H-pyrazol-4-yl)methyl]-5-(2-phenylethyl)-5-piperidin-4-ylimidazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 11.52172
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.4454329
• LogD (pH = 7.4): -0.77538866
• Log P: 1.6047144
• 摩尔折射率: 118.1118 cm^3
• 极化性: 41.235653 Å^3
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.75
• LOG S: -3.48
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 6