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

• ChemBase编号: 365494
• 分子式: C27H31FN4O2
• 平均质量: 462.5590432
• 单一同位素质量: 462.24310447
• SMILES: N1(C(=O)NC(C1=O)(Cc1cc(F)ccc1)C1CCN(C(Cc2ncccc2)C)CC1)CC#CC
• Canonical SMILES: CC#CCN1C(=O)NC(C1=O)(Cc1cccc(c1)F)C1CCN(CC1)C(Cc1ccccn1)C
• InChI: InChI=1S/C27H31FN4O2/c1-3-4-14-32-25(33)27(30-26(32)34,19-21-8-7-9-23(28)18-21)22-11-15-31(16-12-22)20(2)17-24-10-5-6-13-29-24/h5-10,13,18,20,22H,11-12,14-17,19H2,1-2H3,(H,30,34)
• InChIKey: UUIABLIMBOIJKK-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-[1-(pyridin-2-yl)propan-2-yl]piperidin-4-yl}imidazolidine-2,4-dione
• IUPAC传统名: 3-(but-2-yn-1-yl)-5-[(3-fluorophenyl)methyl]-5-{1-[1-(pyridin-2-yl)propan-2-yl]piperidin-4-yl}imidazolidine-2,4-dione
• 别名: 3-(2-butyn-1-yl)-5-(3-fluorobenzyl)-5-{1-[1-methyl-2-(2-pyridinyl)ethyl]-4-piperidinyl}-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 10.736926
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9194801
• LogD (pH = 7.4): 2.600258
• Log P: 3.909199
• 摩尔折射率: 129.6386 cm^3
• 极化性: 49.458687 Å^3
• 极化表面积: 65.54 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: 4
• 质子供体: 1
• Log P: 2.56
• LOG S: -5.33
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 8