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

• ChemBase编号: 364681
• 分子式: C29H30FN3O3
• 平均质量: 487.5652032
• 单一同位素质量: 487.22712006
• SMILES: N1(C(=O)NC(C1=O)(CCc1ccccc1)C1CCN(C(=O)/C=C/c2cc(F)ccc2)CC1)CC#CC
• Canonical SMILES: CC#CCN1C(=O)NC(C1=O)(CCc1ccccc1)C1CCN(CC1)C(=O)/C=C/c1cccc(c1)F
• InChI: InChI=1S/C29H30FN3O3/c1-2-3-18-33-27(35)29(31-28(33)36,17-14-22-8-5-4-6-9-22)24-15-19-32(20-16-24)26(34)13-12-23-10-7-11-25(30)21-23/h4-13,21,24H,14-20H2,1H3,(H,31,36)/b13-12+
• InChIKey: LWBIFCHHDWTXLP-OUKQBFOZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.382257
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.8000197
• LogD (pH = 7.4): 4.7999763
• Log P: 4.800021
• 摩尔折射率: 137.8753 cm^3
• 极化性: 51.791153 Å^3
• 极化表面积: 69.72 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: 3
• 质子供体: 1
• Log P: 3.86
• LOG S: -8.29
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 8