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

• ChemBase编号: 381628
• 分子式: C27H30FN3O4
• 平均质量: 479.5432032
• 单一同位素质量: 479.22203468
• SMILES: N1(C(=O)NC(C1=O)(Cc1cc(F)ccc1)C1CCN(C(=O)/C=C/c2ccccc2)CC1)CCOC
• Canonical SMILES: COCCN1C(=O)NC(C1=O)(Cc1cccc(c1)F)C1CCN(CC1)C(=O)/C=C/c1ccccc1
• InChI: InChI=1S/C27H30FN3O4/c1-35-17-16-31-25(33)27(29-26(31)34,19-21-8-5-9-23(28)18-21)22-12-14-30(15-13-22)24(32)11-10-20-6-3-2-4-7-20/h2-11,18,22H,12-17,19H2,1H3,(H,29,34)/b11-10+
• InChIKey: QSXKOERFOFMSOY-ZHACJKMWSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(3-fluorophenyl)methyl]-3-(2-methoxyethyl)-5-{1-[(2E)-3-phenylprop-2-enoyl]piperidin-4-yl}imidazolidine-2,4-dione
• IUPAC传统名: 5-[(3-fluorophenyl)methyl]-3-(2-methoxyethyl)-5-{1-[(2E)-3-phenylprop-2-enoyl]piperidin-4-yl}imidazolidine-2,4-dione
• 别名: 5-(3-fluorobenzyl)-3-(2-methoxyethyl)-5-{1-[(2E)-3-phenyl-2-propenoyl]-4-piperidinyl}-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 10.778505
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2439609
• LogD (pH = 7.4): 3.2437842
• Log P: 3.2439637
• 摩尔折射率: 131.2368 cm^3
• 极化性: 49.917976 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.22
• LOG S: -6.23
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 7