5-[(2-fluorophenyl)methyl]-5-(1-{[5-(piperidin-1-ylmethyl)thiophen-2-yl]methyl}piperidin-4-yl)imidazolidine-2,4-dione

• ChemBase编号: 418754
• 分子式: C26H33FN4O2S
• 平均质量: 484.6292232
• 单一同位素质量: 484.23082554
• SMILES: C1(C(=O)NC(=O)N1)(Cc1c(F)cccc1)C1CCN(Cc2sc(cc2)CN2CCCCC2)CC1
• Canonical SMILES: O=C1NC(=O)C(N1)(Cc1ccccc1F)C1CCN(CC1)Cc1ccc(s1)CN1CCCCC1
• InChI: InChI=1S/C26H33FN4O2S/c27-23-7-3-2-6-19(23)16-26(24(32)28-25(33)29-26)20-10-14-31(15-11-20)18-22-9-8-21(34-22)17-30-12-4-1-5-13-30/h2-3,6-9,20H,1,4-5,10-18H2,(H2,28,29,32,33)
• InChIKey: WDVYQQATMKASIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(2-fluorophenyl)methyl]-5-(1-{[5-(piperidin-1-ylmethyl)thiophen-2-yl]methyl}piperidin-4-yl)imidazolidine-2,4-dione
• IUPAC传统名: 5-[(2-fluorophenyl)methyl]-5-(1-{[5-(piperidin-1-ylmethyl)thiophen-2-yl]methyl}piperidin-4-yl)imidazolidine-2,4-dione
• 别名: 5-(2-fluorobenzyl)-5-(1-{[5-(1-piperidinylmethyl)-2-thienyl]methyl}-4-piperidinyl)-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 9.748951
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.5759655
• LogD (pH = 7.4): 1.7551413
• Log P: 3.5801528
• 摩尔折射率: 132.5805 cm^3
• 极化性: 50.993885 Å^3
• 极化表面积: 64.68 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: 2
• Log P: 3.42
• LOG S: -4.13
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 7