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

• ChemBase编号: 361584
• 分子式: C26H28FN3O4S
• 平均质量: 497.5816232
• 单一同位素质量: 497.17845561
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)/C=C/c2sccc2)CC1)Cc1ccc(F)cc1)C1CCOC1
• Canonical SMILES: Fc1ccc(cc1)CC1(NC(=O)N(C1=O)C1COCC1)C1CCN(CC1)C(=O)/C=C/c1cccs1
• InChI: InChI=1S/C26H28FN3O4S/c27-20-5-3-18(4-6-20)16-26(24(32)30(25(33)28-26)21-11-14-34-17-21)19-9-12-29(13-10-19)23(31)8-7-22-2-1-15-35-22/h1-8,15,19,21H,9-14,16-17H2,(H,28,33)/b8-7+
• InChIKey: HEKQUDIWEJMLKD-BQYQJAHWSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(4-fluorophenyl)methyl]-3-(oxolan-3-yl)-5-{1-[(2E)-3-(thiophen-2-yl)prop-2-enoyl]piperidin-4-yl}imidazolidine-2,4-dione
• IUPAC传统名: 5-[(4-fluorophenyl)methyl]-3-(oxolan-3-yl)-5-{1-[(2E)-3-(thiophen-2-yl)prop-2-enoyl]piperidin-4-yl}imidazolidine-2,4-dione
• 别名: 5-(4-fluorobenzyl)-3-(tetrahydro-3-furanyl)-5-{1-[(2E)-3-(2-thienyl)-2-propenoyl]-4-piperidinyl}-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 10.74781
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.105044
• LogD (pH = 7.4): 3.1048543
• Log P: 3.105047
• 摩尔折射率: 130.6933 cm^3
• 极化性: 49.744293 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.86
• LOG S: -5.96
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 6