5-benzyl-5-{1-[(3-phenyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}imidazolidine-2,4-dione

• ChemBase编号: 763413
• 分子式: C25H27N5O2
• 平均质量: 429.51418
• 单一同位素质量: 429.21647513
• SMILES: N1C(=O)C(NC1=O)(C1CCN(Cc2c(n[nH]c2)c2ccccc2)CC1)Cc1ccccc1
• Canonical SMILES: O=C1NC(=O)C(N1)(Cc1ccccc1)C1CCN(CC1)Cc1c[nH]nc1c1ccccc1
• InChI: InChI=1S/C25H27N5O2/c31-23-25(28-24(32)27-23,15-18-7-3-1-4-8-18)21-11-13-30(14-12-21)17-20-16-26-29-22(20)19-9-5-2-6-10-19/h1-10,16,21H,11-15,17H2,(H,26,29)(H2,27,28,31,32)
• InChIKey: HILLTQDLSJFTJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-benzyl-5-{1-[(3-phenyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}imidazolidine-2,4-dione
• IUPAC传统名: 5-benzyl-5-{1-[(3-phenyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}imidazolidine-2,4-dione
• 别名: 5-benzyl-5-{1-[(3-phenyl-1H-pyrazol-4-yl)methyl]-4-piperidinyl}-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 10.203516
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.37102187
• LogD (pH = 7.4): 2.073526
• Log P: 3.18467
• 摩尔折射率: 123.457 cm^3
• 极化性: 48.585587 Å^3
• 极化表面积: 90.12 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: 3
• Log P: 2.5
• LOG S: -3.78
• 极化表面积: 90.12 Å^2
• 可自由旋转的化学键: 6