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

• ChemBase编号: 366807
• 分子式: C29H34FN3O3
• 平均质量: 491.5969632
• 单一同位素质量: 491.25842018
• SMILES: N1(C(=O)NC(C1=O)(Cc1cc(F)ccc1)C1CCN(Cc2c(c(c(cc2)OC)C)C)CC1)CC#CC
• Canonical SMILES: CC#CCN1C(=O)NC(C1=O)(Cc1cccc(c1)F)C1CCN(CC1)Cc1ccc(c(c1C)C)OC
• InChI: InChI=1S/C29H34FN3O3/c1-5-6-14-33-27(34)29(31-28(33)35,18-22-8-7-9-25(30)17-22)24-12-15-32(16-13-24)19-23-10-11-26(36-4)21(3)20(23)2/h7-11,17,24H,12-16,18-19H2,1-4H3,(H,31,35)
• InChIKey: QJQHREKOEHFXCK-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-methoxy-2,3-dimethylphenyl)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-methoxy-2,3-dimethylphenyl)methyl]piperidin-4-yl}imidazolidine-2,4-dione
• 别名: 3-(2-butyn-1-yl)-5-(3-fluorobenzyl)-5-[1-(4-methoxy-2,3-dimethylbenzyl)-4-piperidinyl]-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 10.815471
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2738435
• LogD (pH = 7.4): 3.9480276
• Log P: 5.3627706
• 摩尔折射率: 139.7451 cm^3
• 极化性: 52.794415 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: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.43
• LOG S: -6.21
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 7