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

• ChemBase编号: 479316
• 分子式: C22H30ClN3O2
• 平均质量: 403.9455
• 单一同位素质量: 403.2026549
• SMILES: N1C(=O)C(NC1=O)(CCC(C)C)C1CCN(C/C(=C/c2ccccc2)/Cl)CC1
• Canonical SMILES: CC(CCC1(NC(=O)NC1=O)C1CCN(CC1)C/C(=C/c1ccccc1)/Cl)C
• InChI: InChI=1S/C22H30ClN3O2/c1-16(2)8-11-22(20(27)24-21(28)25-22)18-9-12-26(13-10-18)15-19(23)14-17-6-4-3-5-7-17/h3-7,14,16,18H,8-13,15H2,1-2H3,(H2,24,25,27,28)/b19-14-
• InChIKey: IFCCCQXOLCHDTE-RGEXLXHISA-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-(3-methylbutyl)imidazolidine-2,4-dione
• IUPAC传统名: 5-{1-[(2Z)-2-chloro-3-phenylprop-2-en-1-yl]piperidin-4-yl}-5-(3-methylbutyl)imidazolidine-2,4-dione
• 别名: 5-{1-[(2Z)-2-chloro-3-phenyl-2-propen-1-yl]-4-piperidinyl}-5-(3-methylbutyl)-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 9.926542
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.2259114
• LogD (pH = 7.4): 3.7282858
• Log P: 3.9517393
• 摩尔折射率: 113.6958 cm^3
• 极化性: 43.938507 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: 4.14
• LOG S: -4.72
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6