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

• ChemBase编号: 326662
• 分子式: C27H30FN3O3
• 平均质量: 463.5438032
• 单一同位素质量: 463.22712006
• SMILES: N1(C(=O)NC(C1=O)(Cc1cc(F)ccc1)C1CCN(Cc2ccc(cc2)OC)CC1)CC#CC
• Canonical SMILES: CC#CCN1C(=O)NC(C1=O)(Cc1cccc(c1)F)C1CCN(CC1)Cc1ccc(cc1)OC
• InChI: InChI=1S/C27H30FN3O3/c1-3-4-14-31-25(32)27(29-26(31)33,18-21-6-5-7-23(28)17-21)22-12-15-30(16-13-22)19-20-8-10-24(34-2)11-9-20/h5-11,17,22H,12-16,18-19H2,1-2H3,(H,29,33)
• InChIKey: VCONQFZOGQYUQB-UHFFFAOYSA-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-[(4-methoxyphenyl)methyl]piperidin-4-yl}imidazolidine-2,4-dione
• IUPAC传统名: 3-(but-2-yn-1-yl)-5-[(3-fluorophenyl)methyl]-5-{1-[(4-methoxyphenyl)methyl]piperidin-4-yl}imidazolidine-2,4-dione
• 别名: 3-(2-butyn-1-yl)-5-(3-fluorobenzyl)-5-[1-(4-methoxybenzyl)-4-piperidinyl]-2,4-imidazolidinedione

理论计算性质

Provided by Chembridge

• LOG S: -5.38
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 1
• Log P: 3.53

JChem

• 摩尔折射率: 129.6627 cm^3
• 极化性: 49.268234 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 10.787266
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5182941
• LogD (pH = 7.4): 3.2794967
• Log P: 4.335928