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

• ChemBase编号: 434641
• 分子式: C26H29FN4O3
• 平均质量: 464.5318632
• 单一同位素质量: 464.22236903
• SMILES: N1(C(=O)C(NC1=O)(c1cnccc1)C1CCN(C(=O)/C=C/C(C)C)CC1)Cc1ccc(F)cc1
• Canonical SMILES: CC(/C=C/C(=O)N1CCC(CC1)C1(NC(=O)N(C1=O)Cc1ccc(cc1)F)c1cccnc1)C
• InChI: InChI=1S/C26H29FN4O3/c1-18(2)5-10-23(32)30-14-11-20(12-15-30)26(21-4-3-13-28-16-21)24(33)31(25(34)29-26)17-19-6-8-22(27)9-7-19/h3-10,13,16,18,20H,11-12,14-15,17H2,1-2H3,(H,29,34)/b10-5+
• InChIKey: GGECKEGAGJGSQW-BJMVGYQFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.175007
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9668896
• LogD (pH = 7.4): 3.0226586
• Log P: 3.0241625
• 摩尔折射率: 126.9486 cm^3
• 极化性: 48.248608 Å^3
• 极化表面积: 82.61 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: 2.98
• LOG S: -7.02
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 5