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

• ChemBase编号: 765502
• 分子式: C28H33FN4O3
• 平均质量: 492.5850232
• 单一同位素质量: 492.25366916
• SMILES: N1(C(=O)NC(C1=O)(Cc1cc(F)ccc1)C1CCN(C(=O)/C=C/c2ccccc2)CC1)CCN(C)C
• Canonical SMILES: CN(CCN1C(=O)NC(C1=O)(Cc1cccc(c1)F)C1CCN(CC1)C(=O)/C=C/c1ccccc1)C
• InChI: InChI=1S/C28H33FN4O3/c1-31(2)17-18-33-26(35)28(30-27(33)36,20-22-9-6-10-24(29)19-22)23-13-15-32(16-14-23)25(34)12-11-21-7-4-3-5-8-21/h3-12,19,23H,13-18,20H2,1-2H3,(H,30,36)/b12-11+
• InChIKey: BGNXYHAAECGBPL-VAWYXSNFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.909658
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.4157815
• LogD (pH = 7.4): 2.1627991
• Log P: 3.309584
• 摩尔折射率: 138.2124 cm^3
• 极化性: 52.57352 Å^3
• 极化表面积: 72.96 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: 2.43
• LOG S: -5.63
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 7