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

• ChemBase编号: 355623
• 分子式: C27H27FN4O3
• 平均质量: 474.5266832
• 单一同位素质量: 474.20671896
• SMILES: N1(C(=O)NC(C1=O)(Cc1cc(F)ccc1)C1CCN(C(=O)/C=C/c2cnccc2)CC1)CC#CC
• Canonical SMILES: CC#CCN1C(=O)NC(C1=O)(Cc1cccc(c1)F)C1CCN(CC1)C(=O)/C=C/c1cccnc1
• InChI: InChI=1S/C27H27FN4O3/c1-2-3-14-32-25(34)27(30-26(32)35,18-21-6-4-8-23(28)17-21)22-11-15-31(16-12-22)24(33)10-9-20-7-5-13-29-19-20/h4-10,13,17,19,22H,11-12,14-16,18H2,1H3,(H,30,35)/b10-9+
• InChIKey: QUPKTXFSGHGICO-MDZDMXLPSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.607843
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.061683
• LogD (pH = 7.4): 3.1364446
• Log P: 3.13778
• 摩尔折射率: 131.1174 cm^3
• 极化性: 49.072887 Å^3
• 极化表面积: 82.61 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: 1.84
• LOG S: -6.65
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 7