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

• ChemBase编号: 829277
• 分子式: C27H29N5O3
• 平均质量: 471.55086
• 单一同位素质量: 471.22703981
• SMILES: n1(nc(cc1C)C)c1ccc(C(=O)N2CCC(C3(C(=O)NC(=O)N3)Cc3ccccc3)CC2)cc1
• Canonical SMILES: O=C1NC(=O)C(N1)(Cc1ccccc1)C1CCN(CC1)C(=O)c1ccc(cc1)n1nc(cc1C)C
• InChI: InChI=1S/C27H29N5O3/c1-18-16-19(2)32(30-18)23-10-8-21(9-11-23)24(33)31-14-12-22(13-15-31)27(25(34)28-26(35)29-27)17-20-6-4-3-5-7-20/h3-11,16,22H,12-15,17H2,1-2H3,(H2,28,29,34,35)
• InChIKey: UTIKYNTXXRERJI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.173301
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.83473
• LogD (pH = 7.4): 2.8353143
• Log P: 2.8360536
• 摩尔折射率: 133.4374 cm^3
• 极化性: 50.891407 Å^3
• 极化表面积: 96.33 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: 5
• 质子供体: 2
• Log P: 2.31
• LOG S: -6.49
• 极化表面积: 96.33 Å^2
• 可自由旋转的化学键: 5