5-{1-[(2Z)-2-chloro-3-phenylprop-2-en-1-yl]piperidin-4-yl}-5-(2-phenylethyl)imidazolidine-2,4-dione

• ChemBase编号: 459175
• 分子式: C25H28ClN3O2
• 平均质量: 437.96172
• 单一同位素质量: 437.18700483
• SMILES: N1C(=O)C(NC1=O)(CCc1ccccc1)C1CCN(C/C(=C/c2ccccc2)/Cl)CC1
• Canonical SMILES: Cl/C(=C\c1ccccc1)/CN1CCC(CC1)C1(CCc2ccccc2)NC(=O)NC1=O
• InChI: InChI=1S/C25H28ClN3O2/c26-22(17-20-9-5-2-6-10-20)18-29-15-12-21(13-16-29)25(23(30)27-24(31)28-25)14-11-19-7-3-1-4-8-19/h1-10,17,21H,11-16,18H2,(H2,27,28,30,31)/b22-17-
• InChIKey: HBXKRRNRIFEIKK-XLNRJJMWSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[(2Z)-2-chloro-3-phenylprop-2-en-1-yl]piperidin-4-yl}-5-(2-phenylethyl)imidazolidine-2,4-dione
• IUPAC传统名: 5-{1-[(2Z)-2-chloro-3-phenylprop-2-en-1-yl]piperidin-4-yl}-5-(2-phenylethyl)imidazolidine-2,4-dione
• 别名: 5-{1-[(2Z)-2-chloro-3-phenyl-2-propen-1-yl]-4-piperidinyl}-5-(2-phenylethyl)-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 9.923852
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.6281276
• LogD (pH = 7.4): 4.130494
• Log P: 4.3539553
• 摩尔折射率: 124.6412 cm^3
• 极化性: 48.00548 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 4.27
• LOG S: -5.37
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 7