5-[(3-methoxyphenyl)methyl]-3-methyl-5-{1-[(2E)-3-phenylprop-2-en-1-yl]piperidin-4-yl}imidazolidine-2,4-dione

• ChemBase编号: 453553
• 分子式: C26H31N3O3
• 平均质量: 433.54264
• 单一同位素质量: 433.23654187
• SMILES: N1(C(=O)NC(C1=O)(Cc1cc(OC)ccc1)C1CCN(CC1)C/C=C/c1ccccc1)C
• Canonical SMILES: COc1cccc(c1)CC1(NC(=O)N(C1=O)C)C1CCN(CC1)C/C=C/c1ccccc1
• InChI: InChI=1S/C26H31N3O3/c1-28-24(30)26(27-25(28)31,19-21-10-6-12-23(18-21)32-2)22-13-16-29(17-14-22)15-7-11-20-8-4-3-5-9-20/h3-12,18,22H,13-17,19H2,1-2H3,(H,27,31)/b11-7+
• InChIKey: KACBTXFKXCQERA-YRNVUSSQSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.444427
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.000604
• LogD (pH = 7.4): 2.7709086
• Log P: 3.7386286
• 摩尔折射率: 126.6839 cm^3
• 极化性: 48.70004 Å^3
• 极化表面积: 61.88 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: 4
• 质子供体: 1
• Log P: 3.57
• LOG S: -5.09
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6